(2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid

C16H30N2O3 — CID 107146159

IUPAC(2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-3-4-8-14(15(19)20)18-16(21)17-10-9-13-7-5-6-12(2)11-13/h12-14H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t12?,13?,14-/m0/s1
InChIKeyDNYPSBIRTSZMHJ-RUXDESIVSA-N
MW298.43 g/mol
LogP3.15
Rot. Bonds8

About (2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid

(2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid (PubChem CID 107146159) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid
PubChem CID107146159
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name(2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-3-4-8-14(15(19)20)18-16(21)17-10-9-13-7-5-6-12(2)11-13/h12-14H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t12?,13?,14-/m0/s1
InChIKeyDNYPSBIRTSZMHJ-RUXDESIVSA-N
XLogP3.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-cyclohexylethylcarbamoylamino)hexanoic acid
CID 61206108
(2R)-4-methyl-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]pentanoic acid
CID 78965782
2-(2-cyclopentylethylcarbamoylamino)pentanoic acid
CID 61205747
(2R)-2-[2-(4-methylcyclohexyl)ethylcarbamoylamino]pentanoic acid
CID 107567070
(2S)-4-hydroxy-2-[2-(4-methylcyclohexyl)ethylcarbamoylamino]butanoic acid
CID 107827982
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2S)-2-(3-cyclobutylpropanoylamino)hexanoic acid
CID 120615360
2-(2-cyclohexylethylamino)hexanoic acid
CID 103240091
2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid
CID 61404756
(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid
CID 107840303
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid (CID 107146159) is (2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NCCC1CCCC(C)C1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid?
The InChIKey is DNYPSBIRTSZMHJ-RUXDESIVSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-3-4-8-14(15(19)20)18-16(21)17-10-9-13-7-5-6-12(2)11-13/h12-14H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21)/t12?,13?,14-/m0/s1.
What are the key properties of (2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid?
(2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid has a molecular weight of 298.43 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 107146159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).