2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid

C15H21ClN2O3 — CID 65221198

IUPAC2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)NC(C)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-3-5-12(14(19)20)9-17-15(21)18-10(2)11-6-4-7-13(16)8-11/h4,6-8,10,12H,3,5,9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyKINIKMSJNKWBBU-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.20
Rot. Bonds7

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

2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid (PubChem CID 65221198) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid
PubChem CID65221198
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)NC(C)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-3-5-12(14(19)20)9-17-15(21)18-10(2)11-6-4-7-13(16)8-11/h4,6-8,10,12H,3,5,9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyKINIKMSJNKWBBU-UHFFFAOYSA-N
XLogP3.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566512
1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
CID 42952666
1-[1-(3-chlorophenyl)ethyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111337805
1-[1-(3-chlorophenyl)ethyl]-3-(2-hydroxy-4-methylpentyl)urea
CID 110909987
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
2-[(1-thiophen-3-ylethylcarbamoylamino)methyl]pentanoic acid
CID 65221822
1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
CID 112839734
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47134201
(2S)-2-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]pentanamide
CID 93467019
2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid
CID 65219738
2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid
CID 79815010

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid (CID 65221198) is 2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid is CCCC(CNC(=O)NC(C)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is KINIKMSJNKWBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-5-12(14(19)20)9-17-15(21)18-10(2)11-6-4-7-13(16)8-11/h4,6-8,10,12H,3,5,9H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid?
2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.20, 7 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]methyl]pentanoic acid is sourced from PubChem (CID 65221198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).