2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid

C12H15ClN2O4 — CID 61182988

IUPAC2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-7(16)10(11(17)18)15-12(19)14-6-8-4-2-3-5-9(8)13/h2-5,7,10,16H,6H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyAWNXTZRTEIOIMQ-UHFFFAOYSA-N
MW286.71 g/mol
LogP0.97
Rot. Bonds5

About 2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid

2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 61182988) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID61182988
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-7(16)10(11(17)18)15-12(19)14-6-8-4-2-3-5-9(8)13/h2-5,7,10,16H,6H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyAWNXTZRTEIOIMQ-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 43175926
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
N-[(2-chlorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 46643344
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426
(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 104965843
2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 115982757
methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate
CID 3840531
N-[(2-chlorophenyl)methyl]-N'-[(2R)-2-hydroxypropyl]oxamide
CID 51471613
3-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61200194
(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 40614014
1-[(2-chlorophenyl)methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 42924591

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid (CID 61182988) is 2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)NCc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is AWNXTZRTEIOIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-7(16)10(11(17)18)15-12(19)14-6-8-4-2-3-5-9(8)13/h2-5,7,10,16H,6H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid?
2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 286.71 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 61182988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).