(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid

C13H15NO8 — CID 100914230

IUPAC(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid
SMILESCOc1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O
InChIInChI=1S/C13H15NO8/c1-21-8-3-6(4-9(22-2)11(8)17)12(18)14-7(13(19)20)5-10(15)16/h3-4,7,17H,5H2,1-2H3,(H,14,18)(H,15,16)(H,19,20)/t7-/m0/s1
InChIKeyDNANDISVMCIALN-ZETCQYMHSA-N
MW313.26 g/mol
LogP0.07
Rot. Bonds7

About (2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid

(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid (PubChem CID 100914230) has the molecular formula C13H15NO8 and a molecular weight of 313.26 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid
PubChem CID100914230
Molecular FormulaC13H15NO8
Molecular Weight313.26 g/mol
Exact Mass313.08
IUPAC Name(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid
SMILESCOc1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O
InChIInChI=1S/C13H15NO8/c1-21-8-3-6(4-9(22-2)11(8)17)12(18)14-7(13(19)20)5-10(15)16/h3-4,7,17H,5H2,1-2H3,(H,14,18)(H,15,16)(H,19,20)/t7-/m0/s1
InChIKeyDNANDISVMCIALN-ZETCQYMHSA-N
XLogP0.07
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic 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

4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
2-[(3,5-dimethoxy-4-methylbenzoyl)amino]pentanoic acid
CID 43630471
(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81287847
methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate
CID 158401056
(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 81282859
2-[(3,5-dimethoxybenzoyl)amino]-4-methylpent-4-enoic acid
CID 146137095
(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 80748225
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
CID 42255068
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257
(2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid
CID 114037388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid (CID 100914230) is (2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid is COc1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O.
What is the InChIKey of (2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid?
The InChIKey is DNANDISVMCIALN-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15NO8/c1-21-8-3-6(4-9(22-2)11(8)17)12(18)14-7(13(19)20)5-10(15)16/h3-4,7,17H,5H2,1-2H3,(H,14,18)(H,15,16)(H,19,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid?
(2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid has a molecular weight of 313.26 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxy-3,5-dimethoxybenzoyl)amino]butanedioic acid is sourced from PubChem (CID 100914230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).