(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid

C14H19NO6 — CID 101371035

IUPAC(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCC(=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C14H19NO6/c16-8-12(18)13(19)11(17)7-15-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10,12-13,15-16,18-19H,6-8H2,(H,20,21)/t10-,12+,13+/m0/s1
InChIKeyVYNWTPUUXOEBEH-CYZMBNFOSA-N
MW297.31 g/mol
LogP-1.44
Rot. Bonds9

About (2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid

(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid (PubChem CID 101371035) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid
PubChem CID101371035
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCC(=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C14H19NO6/c16-8-12(18)13(19)11(17)7-15-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10,12-13,15-16,18-19H,6-8H2,(H,20,21)/t10-,12+,13+/m0/s1
InChIKeyVYNWTPUUXOEBEH-CYZMBNFOSA-N
XLogP-1.44
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
CID 21126142
(2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
CID 139700474
(3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid
CID 174357096
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-hydroxy-5-oxohexanoic acid
CID 146249457
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656
benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate
CID 54238279
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid
CID 145089599

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid (CID 101371035) is (2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)NCC(=O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid?
The InChIKey is VYNWTPUUXOEBEH-CYZMBNFOSA-N. The full InChI is InChI=1S/C14H19NO6/c16-8-12(18)13(19)11(17)7-15-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10,12-13,15-16,18-19H,6-8H2,(H,20,21)/t10-,12+,13+/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of -1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid is sourced from PubChem (CID 101371035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).