(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid

C14H17NO6 — CID 112732957

IUPAC(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H17NO6/c1-21-10-5-2-9(3-6-10)4-7-12(16)15-11(14(19)20)8-13(17)18/h2-3,5-6,11H,4,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyAVYJSTUJWJALTH-NSHDSACASA-N
MW295.29 g/mol
LogP0.67
Rot. Bonds8

About (2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid

(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid (PubChem CID 112732957) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
PubChem CID112732957
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H17NO6/c1-21-10-5-2-9(3-6-10)4-7-12(16)15-11(14(19)20)8-13(17)18/h2-3,5-6,11H,4,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyAVYJSTUJWJALTH-NSHDSACASA-N
XLogP0.67
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3-(4-methoxyphenyl)propanoylamino]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

(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
3-(4-methoxyphenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 94665559
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
3-(4-methoxyphenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 45436465
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
(2R)-6-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 166665028
4-[3-(4-methoxyphenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201187
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
N-(4-aminobutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 62093484
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid (CID 112732957) is (2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid is COc1ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid?
The InChIKey is AVYJSTUJWJALTH-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO6/c1-21-10-5-2-9(3-6-10)4-7-12(16)15-11(14(19)20)8-13(17)18/h2-3,5-6,11H,4,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid?
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid has a molecular weight of 295.29 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid is sourced from PubChem (CID 112732957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).