4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid

C12H15ClN2O4 — CID 66001350

IUPAC4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Nc1ccccc1Cl)CC(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-12(19,6-10(16)17)7-14-11(18)15-9-5-3-2-4-8(9)13/h2-5,19H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyOTLNBVBSHJCWTD-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.69
Rot. Bonds5

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

4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001350) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66001350
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Nc1ccccc1Cl)CC(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-12(19,6-10(16)17)7-14-11(18)15-9-5-3-2-4-8(9)13/h2-5,19H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyOTLNBVBSHJCWTD-UHFFFAOYSA-N
XLogP1.69
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,3-dichlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002599
4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204
3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173014
3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 107642376
4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001200
4-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002615
4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 107799923
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
4-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003499
1-(2-chlorophenyl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111472648
1-(2-chlorophenyl)-3-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]urea
CID 95379625
4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002794

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66001350) is 4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)Nc1ccccc1Cl)CC(=O)O.
What is the InChIKey of 4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is OTLNBVBSHJCWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-12(19,6-10(16)17)7-14-11(18)15-9-5-3-2-4-8(9)13/h2-5,19H,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 286.71 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).