3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid

C15H21ClN2O3 — CID 62853388

IUPAC3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O3/c1-4-18(9-10(2)14(19)20)15(21)17-11(3)12-5-7-13(16)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyYTOKPGYLFFELAX-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.15
Rot. Bonds6

About 3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid

3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62853388) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62853388
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O3/c1-4-18(9-10(2)14(19)20)15(21)17-11(3)12-5-7-13(16)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyYTOKPGYLFFELAX-UHFFFAOYSA-N
XLogP3.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853029
3-[ethyl-[1-(4-methylphenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851777
3-[1-(4-chlorophenyl)ethyl]-1-ethyl-1-methylurea
CID 115603907
3-[1-(4-chlorophenyl)ethyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110894919
3-[ethyl(1-phenylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62854117
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
1-ethyl-1-(2-hydroxyethyl)-3-[1-(4-phenylphenyl)ethyl]urea
CID 110894923
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
1,1-diethyl-3-[1-(4-methoxyphenyl)ethyl]urea
CID 115598127
3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110904151
3-[1-(4-chlorophenyl)ethyl]-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 137017001
3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62853749

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid (CID 62853388) is 3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NC(C)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is YTOKPGYLFFELAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-18(9-10(2)14(19)20)15(21)17-11(3)12-5-7-13(16)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid?
3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62853388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).