2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C23H18Cl3N3O4 — CID 146156541

IUPAC2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C23H18Cl3N3O4/c1-12-3-2-4-15(24)19(12)21(30)29-18(23(32)33)9-13-5-7-14(8-6-13)28-22(31)20-16(25)10-27-11-17(20)26/h2-8,10-11,18H,9H2,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyWCGJWHNYKVSSFL-UHFFFAOYSA-N
MW506.77 g/mol
LogP5.03
Rot. Bonds7

About 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 146156541) has the molecular formula C23H18Cl3N3O4 and a molecular weight of 506.77 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID146156541
Molecular FormulaC23H18Cl3N3O4
Molecular Weight506.77 g/mol
Exact Mass505.04
IUPAC Name2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIInChI=1S/C23H18Cl3N3O4/c1-12-3-2-4-15(24)19(12)21(30)29-18(23(32)33)9-13-5-7-14(8-6-13)28-22(31)20-16(25)10-27-11-17(20)26/h2-8,10-11,18H,9H2,1H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyWCGJWHNYKVSSFL-UHFFFAOYSA-N
XLogP5.03
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic 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)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid;1-iodo-2-methylpropane;2-methylpropyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 157240766
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid
CID 12042599
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616
(1-methylpiperidin-4-yl) 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653491
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid
CID 11409756
4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid
CID 139966656
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid
CID 69416298
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
CID 12042605
(2S)-2-[[(4R)-4-benzyl-4-methyl-3-oxocyclobuten-1-yl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 87461915

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 146156541) is 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is WCGJWHNYKVSSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N3O4/c1-12-3-2-4-15(24)19(12)21(30)29-18(23(32)33)9-13-5-7-14(8-6-13)28-22(31)20-16(25)10-27-11-17(20)26/h2-8,10-11,18H,9H2,1H3,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 506.77 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 146156541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).