3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid

C13H17ClN2O4 — CID 106109901

IUPAC3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NC(C)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8(9-5-3-4-6-10(9)14)16-13(19)15-7-11(20-2)12(17)18/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUOZDQOBDHZUGCK-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.80
Rot. Bonds6

About 3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid

3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid (PubChem CID 106109901) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
PubChem CID106109901
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NC(C)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8(9-5-3-4-6-10(9)14)16-13(19)15-7-11(20-2)12(17)18/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyUOZDQOBDHZUGCK-UHFFFAOYSA-N
XLogP1.80
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
1-[(1S)-1-(2-chlorophenyl)ethyl]-3-propan-2-ylurea
CID 29026170
1-[1-(2-chlorophenyl)ethyl]-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111503966
1-[1-(2-chlorophenyl)ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120831
4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide
CID 94157556
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 27517836
2-amino-N-[1-(2-chlorophenyl)ethyl]acetamide;hydrochloride
CID 119268984
2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid
CID 66167363
3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid
CID 64558637
2-methoxy-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 106109616
phenyl N-[(1R)-1-(2-chlorophenyl)ethyl]carbamate
CID 81378918
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 81378790

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid (CID 106109901) is 3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid is COC(CNC(=O)NC(C)c1ccccc1Cl)C(=O)O.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid?
The InChIKey is UOZDQOBDHZUGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-8(9-5-3-4-6-10(9)14)16-13(19)15-7-11(20-2)12(17)18/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid?
3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106109901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).