(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid

C12H15ClN2O4 — CID 61381103

IUPAC(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(NCCc1ccc(Cl)cc1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c13-9-3-1-8(2-4-9)5-6-14-12(19)15-10(7-16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyFOZHBQBQYMHRDQ-JTQLQIEISA-N
MW286.71 g/mol
LogP0.63
Rot. Bonds6

About (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 61381103) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID61381103
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(NCCc1ccc(Cl)cc1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c13-9-3-1-8(2-4-9)5-6-14-12(19)15-10(7-16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyFOZHBQBQYMHRDQ-JTQLQIEISA-N
XLogP0.63
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61380462
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
5-[2-(4-chlorophenyl)ethylcarbamoylamino]hexanoic acid
CID 82847209
4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid
CID 115165161
2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 62533963
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
(2S)-3-hydroxy-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 103009431
1-[2-(4-chlorophenyl)ethyl]-3-(5-hydroxypentyl)urea
CID 108891921
N-[2-(4-chlorophenyl)ethyl]-2-hydroxyacetamide
CID 16769436
1-[2-(4-chlorophenyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108911218
(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 106040638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid (CID 61381103) is (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid is O=C(NCCc1ccc(Cl)cc1)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is FOZHBQBQYMHRDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClN2O4/c13-9-3-1-8(2-4-9)5-6-14-12(19)15-10(7-16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 286.71 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61381103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).