4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid

C20H21ClN2O4 — CID 119240331

IUPAC4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)c2cc(NC(=O)CC(C)C)ccc2Cl)ccc1C(=O)O
InChIInChI=1S/C20H21ClN2O4/c1-11(2)8-18(24)22-14-5-7-17(21)16(10-14)19(25)23-13-4-6-15(20(26)27)12(3)9-13/h4-7,9-11H,8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyWNSYCHFEAGDNDM-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.58
Rot. Bonds6

About 4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid

4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid (PubChem CID 119240331) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid
PubChem CID119240331
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)c2cc(NC(=O)CC(C)C)ccc2Cl)ccc1C(=O)O
InChIInChI=1S/C20H21ClN2O4/c1-11(2)8-18(24)22-14-5-7-17(21)16(10-14)19(25)23-13-4-6-15(20(26)27)12(3)9-13/h4-7,9-11H,8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyWNSYCHFEAGDNDM-UHFFFAOYSA-N
XLogP4.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid with MolForge

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Related Compounds

N-(5-amino-2-methylphenyl)-2-chloro-5-(3-methylbutanoylamino)benzamide
CID 120569045
2-[3-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]phenyl]acetic acid
CID 119351920
5-[[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226607
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 110000959
2-chloro-N-[3-(methylamino)propyl]-5-(3-methylbutanoylamino)benzamide
CID 119430523
1-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]cycloheptane-1-carboxylic acid
CID 120538932
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
5-[(2,5-dichlorobenzoyl)amino]-2-methylbenzoic acid
CID 63653152
N-(3-amino-2-methylpropyl)-2-chloro-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119997159
N-(3-aminobutyl)-2-chloro-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119495881
5-[(5-bromo-2-chlorobenzoyl)amino]-2-methylbenzoic acid
CID 63654704
5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid
CID 62965912

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid (CID 119240331) is 4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid is Cc1cc(NC(=O)c2cc(NC(=O)CC(C)C)ccc2Cl)ccc1C(=O)O.
What is the InChIKey of 4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid?
The InChIKey is WNSYCHFEAGDNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-11(2)8-18(24)22-14-5-7-17(21)16(10-14)19(25)23-13-4-6-15(20(26)27)12(3)9-13/h4-7,9-11H,8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid?
4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid has a molecular weight of 388.85 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 119240331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).