2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid

C13H17ClN2O4 — CID 61380462

IUPAC2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8(17)11(12(18)19)16-13(20)15-7-6-9-2-4-10(14)5-3-9/h2-5,8,11,17H,6-7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyQTVFMUKDVZCPQQ-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.02
Rot. Bonds6

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

2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 61380462) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID61380462
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8(17)11(12(18)19)16-13(20)15-7-6-9-2-4-10(14)5-3-9/h2-5,8,11,17H,6-7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyQTVFMUKDVZCPQQ-UHFFFAOYSA-N
XLogP1.02
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 61381103
5-[2-(4-chlorophenyl)ethylcarbamoylamino]hexanoic acid
CID 82847209
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966036
4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid
CID 115165161
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426
(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 104965970
(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 107855964
3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64530002
1-[1-(4-chlorophenoxy)ethyl]-3-(2-phenylethyl)urea
CID 108879758

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid (CID 61380462) is 2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)NCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is QTVFMUKDVZCPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-8(17)11(12(18)19)16-13(20)15-7-6-9-2-4-10(14)5-3-9/h2-5,8,11,17H,6-7H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 61380462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).