5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid

C14H18NO10P — CID 165117025

IUPAC5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O
InChIInChI=1S/C14H18NO10P/c16-10-7-8(4-5-11(10)25-26(22,23)24)6-9(14(20)21)15-12(17)2-1-3-13(18)19/h4-5,7,9,16H,1-3,6H2,(H,15,17)(H,18,19)(H,20,21)(H2,22,23,24)/t9-/m0/s1
InChIKeyGVRYWCICASMXLU-VIFPVBQESA-N
MW391.27 g/mol
LogP0.23
Rot. Bonds10

About 5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid

5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 165117025) has the molecular formula C14H18NO10P and a molecular weight of 391.27 g/mol. Its IUPAC name is 5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid
PubChem CID165117025
Molecular FormulaC14H18NO10P
Molecular Weight391.27 g/mol
Exact Mass391.07
IUPAC Name5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O
InChIInChI=1S/C14H18NO10P/c16-10-7-8(4-5-11(10)25-26(22,23)24)6-9(14(20)21)15-12(17)2-1-3-13(18)19/h4-5,7,9,16H,1-3,6H2,(H,15,17)(H,18,19)(H,20,21)(H2,22,23,24)/t9-/m0/s1
InChIKeyGVRYWCICASMXLU-VIFPVBQESA-N
XLogP0.23
TPSA190.69 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.27
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic 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

2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
CID 165116850
2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
CID 165117035
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
aminoazanide;[5-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-5-oxopentyl]azanide;yttrium
CID 168967575
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
CID 171116762
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 171116777
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid (CID 165117025) is 5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O.
What is the InChIKey of 5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is GVRYWCICASMXLU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18NO10P/c16-10-7-8(4-5-11(10)25-26(22,23)24)6-9(14(20)21)15-12(17)2-1-3-13(18)19/h4-5,7,9,16H,1-3,6H2,(H,15,17)(H,18,19)(H,20,21)(H2,22,23,24)/t9-/m0/s1.
What are the key properties of 5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid?
5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 391.27 g/mol, XLogP of 0.23, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 165117025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).