2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid

C13H18N2O3 — CID 64676890

IUPAC2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)CC(C)(C)N)c1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8-5-4-6-9(11(8)12(17)18)15-10(16)7-13(2,3)14/h4-6H,7,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUAETVCLSBXIMDS-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.76
Rot. Bonds4

About 2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid

2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid (PubChem CID 64676890) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid
PubChem CID64676890
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)CC(C)(C)N)c1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8-5-4-6-9(11(8)12(17)18)15-10(16)7-13(2,3)14/h4-6H,7,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUAETVCLSBXIMDS-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-6-methylbenzoic acid
CID 2801400
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide
CID 107800916
2-[[2-(1-aminocyclopentyl)acetyl]amino]-6-methylbenzoic acid
CID 64676889
3-amino-N-(3-fluoro-2-methylphenyl)-3-methylbutanamide
CID 64678036
2-(ethylamino)-6-methylbenzoic acid
CID 13478134
3-amino-N-(2,3-difluorophenyl)-3-methylbutanamide
CID 64678372
2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid
CID 65042747
3-amino-N-(2-iodophenyl)-3-methylbutanamide
CID 64684765
2-[(2,3-dihydroxybenzoyl)amino]-6-methylbenzoic acid
CID 114343361
2-[(2-fluoro-6-hydroxybenzoyl)amino]-6-methylbenzoic acid
CID 107013606
3-amino-N-(2,6-difluorophenyl)-3-methylbutanamide
CID 64684364
2-methyl-6-(sulfamoylamino)benzoic acid
CID 114958898

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid?
The IUPAC name of 2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid (CID 64676890) is 2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid?
The canonical SMILES for 2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid is Cc1cccc(NC(=O)CC(C)(C)N)c1C(=O)O.
What is the InChIKey of 2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid?
The InChIKey is UAETVCLSBXIMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-5-4-6-9(11(8)12(17)18)15-10(16)7-13(2,3)14/h4-6H,7,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid?
2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid is sourced from PubChem (CID 64676890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).