3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid

C11H12N2O4 — CID 43545835

IUPAC3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid
SMILESCC(NC(=O)c1cccc(C(=O)O)c1)C(N)=O
InChIInChI=1S/C11H12N2O4/c1-6(9(12)14)13-10(15)7-3-2-4-8(5-7)11(16)17/h2-6H,1H3,(H2,12,14)(H,13,15)(H,16,17)
InChIKeyZVQZFHXLOASMSO-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.01
Rot. Bonds4

About 3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid

3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid (PubChem CID 43545835) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid
PubChem CID43545835
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid
SMILESCC(NC(=O)c1cccc(C(=O)O)c1)C(N)=O
InChIInChI=1S/C11H12N2O4/c1-6(9(12)14)13-10(15)7-3-2-4-8(5-7)11(16)17/h2-6H,1H3,(H2,12,14)(H,13,15)(H,16,17)
InChIKeyZVQZFHXLOASMSO-UHFFFAOYSA-N
XLogP-0.01
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-hydroxybenzamide
CID 171390389
N-(1-amino-1-oxopropan-2-yl)-3-chlorobenzamide
CID 54104367
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-iodobenzamide
CID 130166251
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
methyl (2R)-2-[(3-carbamoylbenzoyl)amino]propanoate
CID 113257904
N-(1-amino-1-oxopropan-2-yl)-3-(methoxymethyl)benzamide
CID 134045690
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70719311
3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid
CID 120700627
3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid
CID 64603087
3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid
CID 51704015
3-amino-N-(1-amino-1-oxopropan-2-yl)-4-chlorobenzamide
CID 43545232

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid (CID 43545835) is 3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid is CC(NC(=O)c1cccc(C(=O)O)c1)C(N)=O.
What is the InChIKey of 3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid?
The InChIKey is ZVQZFHXLOASMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-6(9(12)14)13-10(15)7-3-2-4-8(5-7)11(16)17/h2-6H,1H3,(H2,12,14)(H,13,15)(H,16,17).
What are the key properties of 3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid?
3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid has a molecular weight of 236.23 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 43545835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).