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

C14H17ClN2O4 — CID 43354284

IUPAC2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid
SMILESCC(=O)NC(C(=O)Nc1cc(Cl)ccc1C(=O)O)C(C)C
InChIInChI=1S/C14H17ClN2O4/c1-7(2)12(16-8(3)18)13(19)17-11-6-9(15)4-5-10(11)14(20)21/h4-7,12H,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyCOWJKOISJRAIJC-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.14
Rot. Bonds5

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

2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid (PubChem CID 43354284) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid
PubChem CID43354284
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid
SMILESCC(=O)NC(C(=O)Nc1cc(Cl)ccc1C(=O)O)C(C)C
InChIInChI=1S/C14H17ClN2O4/c1-7(2)12(16-8(3)18)13(19)17-11-6-9(15)4-5-10(11)14(20)21/h4-7,12H,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyCOWJKOISJRAIJC-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

2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
CID 60916925
4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
CID 61398318
2-[(2-acetamido-3-methylbutanoyl)amino]-5-methylbenzoic acid
CID 43172076
4-chloro-2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoic acid
CID 2943352
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
2-(carbamoylamino)-N-(5-chloro-2-fluorophenyl)-3-methylbutanamide
CID 42906469
2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
CID 43170489
2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 18774937
N-[(2S)-1-(5-chloro-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 8928056
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 8502241
4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61158455

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid (CID 43354284) is 2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid is CC(=O)NC(C(=O)Nc1cc(Cl)ccc1C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid?
The InChIKey is COWJKOISJRAIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-7(2)12(16-8(3)18)13(19)17-11-6-9(15)4-5-10(11)14(20)21/h4-7,12H,1-3H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid?
2-[(2-acetamido-3-methylbutanoyl)amino]-4-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 2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid is sourced from PubChem (CID 43354284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).