(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid

C15H19NO5 — CID 61142501

IUPAC(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
SMILESCc1ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C15H19NO5/c1-9-3-4-11(7-10(9)2)8-13(17)16-12(15(20)21)5-6-14(18)19/h3-4,7,12H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyTWZPUCSFMTVLLR-LBPRGKRZSA-N
MW293.32 g/mol
LogP1.28
Rot. Bonds7

About (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid

(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid (PubChem CID 61142501) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
PubChem CID61142501
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
SMILESCc1ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C15H19NO5/c1-9-3-4-11(7-10(9)2)8-13(17)16-12(15(20)21)5-6-14(18)19/h3-4,7,12H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyTWZPUCSFMTVLLR-LBPRGKRZSA-N
XLogP1.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
(2R)-4-hydroxy-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]butanoic acid
CID 107822772
2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 60657023
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62553286
(4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
CID 67333166
5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682556
2-(propanoylamino)pentanedioic acid
CID 10436353
2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
CID 60830283
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2R)-5-amino-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 107829986
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
(2R)-2-acetamidopentanedioic acid
CID 161394708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid (CID 61142501) is (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid is Cc1ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1C.
What is the InChIKey of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid?
The InChIKey is TWZPUCSFMTVLLR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-3-4-11(7-10(9)2)8-13(17)16-12(15(20)21)5-6-14(18)19/h3-4,7,12H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid?
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid has a molecular weight of 293.32 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid is sourced from PubChem (CID 61142501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).