3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid

C11H13ClN2O3 — CID 62674288

IUPAC3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-7(10(15)16)6-13-11(17)14-9-5-3-2-4-8(9)12/h2-5,7H,6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyXDFSOZULLVBMAE-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.18
Rot. Bonds4

About 3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid

3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 62674288) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID62674288
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-7(10(15)16)6-13-11(17)14-9-5-3-2-4-8(9)12/h2-5,7H,6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyXDFSOZULLVBMAE-UHFFFAOYSA-N
XLogP2.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-3-(3-hydroxy-2-methylpropyl)urea
CID 61354888
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651
1-(2-amino-2-phenylethyl)-3-(2-chlorophenyl)urea
CID 63120342
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114006714
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
N-[2-[(2-chlorophenyl)carbamoylamino]ethyl]acetamide
CID 47103341
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
1-(2-chlorophenyl)-3-[(2R)-2-methoxy-2-(2-methylphenyl)ethyl]urea
CID 97417892
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173014
1-(2-chlorophenyl)-3-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]urea
CID 129368276

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid (CID 62674288) is 3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid is CC(CNC(=O)Nc1ccccc1Cl)C(=O)O.
What is the InChIKey of 3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is XDFSOZULLVBMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7(10(15)16)6-13-11(17)14-9-5-3-2-4-8(9)12/h2-5,7H,6H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid?
3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 256.69 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62674288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).