Metabolite Dihydroxymelphalan

Name

Dihydroxymelphalan

Description

Not Available

Structure

Synonyms

4-(BIS(2-HYDROXYETHYL)AMINO)-L-PHENYLALANINE / ALANINE, 3-(P-(BIS(2-HYDROXYETHYL)AMINO)PHENYL)- / DIHYDROXY MELPHALAN / L-PHENYLALANINE, 4-(BIS(2-HYDROXYETHYL)AMINO)-

UNII

FB8B918966

CAS number

72143-20-5

Weight

Average: 268.313
Monoisotopic: 268.142307132

Chemical Formula

C₁₃H₂₀N₂O₄

InChI Key

WHGUXSYETMNGJA-LBPRGKRZSA-N

InChI

InChI=1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m0/s1

IUPAC Name

(2S)-2-amino-3-{4-[bis(2-hydroxyethyl)amino]phenyl}propanoic acid

SMILES

N[C@@H](CC1=CC=C(C=C1)N(CCO)CCO)C(O)=O

Reactions

Melphalan

Dihydroxymelphalan

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ff0-0090000000-5c451f22d5535d8c0324
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0290000000-609628f11478d52fa408
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2090000000-06812b5e570e53dc0849
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05gi-0090000000-565a8f1b8c0c88a35cf9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-6960000000-5c066b0d653ac4d26e7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0k96-0950000000-c0f09519da271a47faca

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.5534944	predicted	DarkChem Lite v0.1.0
[M-H]-	160.21184	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.2003944	predicted	DarkChem Lite v0.1.0
[M+H]+	162.56985	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.5182944	predicted	DarkChem Lite v0.1.0
[M+Na]+	168.663	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 193441

Predicted Properties

Property	Value	Source
logP	-2.5	Chemaxon
pKa (Strongest Acidic)	2.56	Chemaxon
pKa (Strongest Basic)	9.51	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	107.02 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	72.13 m³·mol^-1	Chemaxon
Polarizability	28.98 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Dihydroxymelphalan

Structure for Dihydroxymelphalan

Collision Cross Sections (CCS)