2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid

C13H16Cl2N2O4 — CID 61184551

IUPAC2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2O4/c1-6(9-4-3-8(14)5-10(9)15)16-13(21)17-11(7(2)18)12(19)20/h3-7,11,18H,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyMEKXHZDNCBQKJP-UHFFFAOYSA-N
MW335.19 g/mol
LogP2.19
Rot. Bonds5

About 2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid

2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 61184551) has the molecular formula C13H16Cl2N2O4 and a molecular weight of 335.19 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID61184551
Molecular FormulaC13H16Cl2N2O4
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2O4/c1-6(9-4-3-8(14)5-10(9)15)16-13(21)17-11(7(2)18)12(19)20/h3-7,11,18H,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyMEKXHZDNCBQKJP-UHFFFAOYSA-N
XLogP2.19
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966036
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid
CID 65219738
2-chloro-N-[1-(2,4-dichlorophenyl)ethylcarbamoyl]acetamide
CID 43328744
1-cyclopropyl-3-[(1R)-1-(2,4-dichlorophenyl)ethyl]urea
CID 29023001
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99820692
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99820693
2-amino-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 43176389
(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 104965687
2-acetamido-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 78772971
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid (CID 61184551) is 2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid is CC(NC(=O)NC(C(=O)O)C(C)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is MEKXHZDNCBQKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4/c1-6(9-4-3-8(14)5-10(9)15)16-13(21)17-11(7(2)18)12(19)20/h3-7,11,18H,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid?
2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 335.19 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 61184551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).