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

C13H18N2O3 — CID 113416158

IUPAC3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)C(C)N
InChIInChI=1S/C13H18N2O3/c1-7-4-5-10(13(17)18)6-11(7)15-12(16)8(2)9(3)14/h4-6,8-9H,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDVBXMUGDQJYYHL-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.62
Rot. Bonds4

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

3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid (PubChem CID 113416158) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid
PubChem CID113416158
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)C(C)N
InChIInChI=1S/C13H18N2O3/c1-7-4-5-10(13(17)18)6-11(7)15-12(16)8(2)9(3)14/h4-6,8-9H,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDVBXMUGDQJYYHL-UHFFFAOYSA-N
XLogP1.62
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
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
4-methyl-3-(2-methyloctadecanoylamino)benzoic acid
CID 12800037
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid
CID 106097726
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-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686899
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid (CID 113416158) is 3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C(C)C(C)N.
What is the InChIKey of 3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid?
The InChIKey is DVBXMUGDQJYYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-7-4-5-10(13(17)18)6-11(7)15-12(16)8(2)9(3)14/h4-6,8-9H,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid?
3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 113416158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).