2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid

C13H17N3O4 — CID 61185994

IUPAC2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-7(2)10(12(18)19)16-13(20)15-9-5-3-8(4-6-9)11(14)17/h3-7,10H,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyBQWZCLXMCLUQOP-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.02
Rot. Bonds5

About 2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid

2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 61185994) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID61185994
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-7(2)10(12(18)19)16-13(20)15-9-5-3-8(4-6-9)11(14)17/h3-7,10H,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyBQWZCLXMCLUQOP-UHFFFAOYSA-N
XLogP1.02
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
4-(propan-2-ylcarbamoylamino)benzamide
CID 47027880
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
[2-(4-carbamoylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617290
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanamide
CID 103951096
methyl 2-[(4-carbamoylphenyl)carbamoylamino]propanoate
CID 70407448
(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
CID 61197691
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
4-[[(1S)-1-carboxylato-2-methylpropyl]carbamoylamino]benzoate
CID 7088481
3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61196314

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 61185994) is 2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)Nc1ccc(C(N)=O)cc1)C(=O)O.
What is the InChIKey of 2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is BQWZCLXMCLUQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7(2)10(12(18)19)16-13(20)15-9-5-3-8(4-6-9)11(14)17/h3-7,10H,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid?
2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 279.30 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61185994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).