2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid

C20H22N2O4 — CID 120537960

IUPAC2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-2-3-9-17(20(25)26)22-19(24)15-12-10-14(11-13-15)18(23)21-16-7-5-4-6-8-16/h4-8,10-13,17H,2-3,9H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyQMBMDTRCXIIWFB-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.31
Rot. Bonds8

About 2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid

2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid (PubChem CID 120537960) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
PubChem CID120537960
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-2-3-9-17(20(25)26)22-19(24)15-12-10-14(11-13-15)18(23)21-16-7-5-4-6-8-16/h4-8,10-13,17H,2-3,9H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyQMBMDTRCXIIWFB-UHFFFAOYSA-N
XLogP3.31
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic 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-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
4-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120516103
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161
(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
CID 120614918
(2S)-2-[(2-anilinoacetyl)amino]hexanoic acid
CID 70096044
(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid
CID 120614324
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid?
The IUPAC name of 2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid (CID 120537960) is 2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid is CCCCC(NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid?
The InChIKey is QMBMDTRCXIIWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-3-9-17(20(25)26)22-19(24)15-12-10-14(11-13-15)18(23)21-16-7-5-4-6-8-16/h4-8,10-13,17H,2-3,9H2,1H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid?
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 120537960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).