4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid

C14H17ClN2O4 — CID 61398318

IUPAC4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
SMILESCC(=O)NC(C(=O)Nc1ccc(C(=O)O)c(Cl)c1)C(C)C
InChIInChI=1S/C14H17ClN2O4/c1-7(2)12(16-8(3)18)13(19)17-9-4-5-10(14(20)21)11(15)6-9/h4-7,12H,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyMGMGWRBXBYYERP-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.14
Rot. Bonds5

About 4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid

4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid (PubChem CID 61398318) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
PubChem CID61398318
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
SMILESCC(=O)NC(C(=O)Nc1ccc(C(=O)O)c(Cl)c1)C(C)C
InChIInChI=1S/C14H17ClN2O4/c1-7(2)12(16-8(3)18)13(19)17-9-4-5-10(14(20)21)11(15)6-9/h4-7,12H,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyMGMGWRBXBYYERP-UHFFFAOYSA-N
XLogP2.14
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 134003465
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid
CID 43354284
2-acetamido-N-(4-amino-3,5-dichlorophenyl)-3-methylbutanamide
CID 46665139
2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61398725
ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 47064806
2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid
CID 28677019
2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 119178957
2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
CID 60916925
2-acetamido-N-(4-bromophenyl)-3-methylbutanamide
CID 17391080
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074
2-acetamido-N-(3-acetylphenyl)-3-methylbutanamide
CID 17424287

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid?
The IUPAC name of 4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid (CID 61398318) is 4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid is CC(=O)NC(C(=O)Nc1ccc(C(=O)O)c(Cl)c1)C(C)C.
What is the InChIKey of 4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid?
The InChIKey is MGMGWRBXBYYERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-7(2)12(16-8(3)18)13(19)17-9-4-5-10(14(20)21)11(15)6-9/h4-7,12H,1-3H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid?
4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid is sourced from PubChem (CID 61398318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).