2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid

C13H18N2O3 — CID 60842887

IUPAC2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
SMILESCc1c(NC(=O)CNC(C)C)cccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8(2)14-7-12(16)15-11-6-4-5-10(9(11)3)13(17)18/h4-6,8,14H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBSNRGOLAHWUZMI-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.63
Rot. Bonds5

About 2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid

2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid (PubChem CID 60842887) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
PubChem CID60842887
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
SMILESCc1c(NC(=O)CNC(C)C)cccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8(2)14-7-12(16)15-11-6-4-5-10(9(11)3)13(17)18/h4-6,8,14H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBSNRGOLAHWUZMI-UHFFFAOYSA-N
XLogP1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
N-(3-bromo-2-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 107625152
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834812
N-(2-methyl-3-sulfamoylphenyl)-2-(propan-2-ylamino)acetamide
CID 54863561
3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61159065
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid
CID 61327665
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
The IUPAC name of 2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid (CID 60842887) is 2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid is Cc1c(NC(=O)CNC(C)C)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
The InChIKey is BSNRGOLAHWUZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(2)14-7-12(16)15-11-6-4-5-10(9(11)3)13(17)18/h4-6,8,14H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid?
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 60842887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).