4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H15ClN2O3 — CID 81066307

IUPAC4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Nc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-8(6-11(16)17)7-14-12(18)15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyHVIRIOYSNHVSBS-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.57
Rot. Bonds5

About 4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid

4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 81066307) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID81066307
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Nc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-8(6-11(16)17)7-14-12(18)15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyHVIRIOYSNHVSBS-UHFFFAOYSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
1-(4-chlorophenyl)-3-(3-hydroxy-2-methylpropyl)urea
CID 61355731
3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 81065816
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
CID 55102669
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
1-(2-aminobutyl)-3-(4-chlorophenyl)urea
CID 63733055
1-(2-acetyl-4-methylpentyl)-3-(4-chlorophenyl)urea
CID 158191515
4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072588
1-(4-chlorophenyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 15933957
4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576529
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066208

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 81066307) is 4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(CNC(=O)Nc1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is HVIRIOYSNHVSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8(6-11(16)17)7-14-12(18)15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 270.72 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81066307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).