3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid

C14H17NO5 — CID 103497242

IUPAC3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C14H17NO5/c1-7-4-5-10(14(19)20)6-11(7)15-12(16)8(2)9(3)13(17)18/h4-6,8-9H,1-3H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyMKFDGRHYTCKKDY-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.99
Rot. Bonds5

About 3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid

3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid (PubChem CID 103497242) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
PubChem CID103497242
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C14H17NO5/c1-7-4-5-10(14(19)20)6-11(7)15-12(16)8(2)9(3)13(17)18/h4-6,8-9H,1-3H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyMKFDGRHYTCKKDY-UHFFFAOYSA-N
XLogP1.99
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 113416158
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 103496518
2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
CID 158872294
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 62338545
4-methyl-3-(2-methyloctadecanoylamino)benzoic acid
CID 12800037
4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoic acid
CID 43211107
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid (CID 103497242) is 3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid?
The InChIKey is MKFDGRHYTCKKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-7-4-5-10(14(19)20)6-11(7)15-12(16)8(2)9(3)13(17)18/h4-6,8-9H,1-3H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid?
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 103497242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).