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

C15H21ClN2O3 — CID 79815010

IUPAC2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NC(C)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-4-15(5-2,13(19)20)18-14(21)17-10(3)11-7-6-8-12(16)9-11/h6-10H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyYHTQCRIYQLGTMD-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.34
Rot. Bonds6

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

2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid (PubChem CID 79815010) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid
PubChem CID79815010
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NC(C)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-4-15(5-2,13(19)20)18-14(21)17-10(3)11-7-6-8-12(16)9-11/h6-10H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyYHTQCRIYQLGTMD-UHFFFAOYSA-N
XLogP3.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
CID 42952666
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylbutanamide
CID 81371976
1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
CID 112839734
(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566512
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47134201
(2S)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718308
(2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826878
4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76905495
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 51944325
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid (CID 79815010) is 2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)NC(C)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid?
The InChIKey is YHTQCRIYQLGTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-15(5-2,13(19)20)18-14(21)17-10(3)11-7-6-8-12(16)9-11/h6-10H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid?
2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79815010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).