methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate

C18H27NO2 — CID 43776131

IUPACmethyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC1CCCCC1c1ccccc1)C(C)C
InChIInChI=1S/C18H27NO2/c1-13(2)17(18(20)21-3)19-16-12-8-7-11-15(16)14-9-5-4-6-10-14/h4-6,9-10,13,15-17,19H,7-8,11-12H2,1-3H3/t15?,16?,17-/m0/s1
InChIKeyXOTLZLJWTHAPEM-JCYILVPMSA-N
MW289.42 g/mol
LogP3.50
Rot. Bonds5

About methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate

methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate (PubChem CID 43776131) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate
PubChem CID43776131
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC1CCCCC1c1ccccc1)C(C)C
InChIInChI=1S/C18H27NO2/c1-13(2)17(18(20)21-3)19-16-12-8-7-11-15(16)14-9-5-4-6-10-14/h4-6,9-10,13,15-17,19H,7-8,11-12H2,1-3H3/t15?,16?,17-/m0/s1
InChIKeyXOTLZLJWTHAPEM-JCYILVPMSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[(1R)-2-phenylcyclohexyl]propanamide
CID 170769324
N-but-3-en-2-yl-2-phenylcyclohexan-1-amine
CID 115908185
[(2S)-2-phenylcyclohexyl]urea
CID 141176309
N'-[(1R,2S)-2-phenylcyclohexyl]benzohydrazide
CID 125468545
methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate
CID 60722411
methyl (2S)-3-methyl-2-[[3-(2-methylphenyl)cyclobutyl]amino]butanoate
CID 61142568
2-methylsulfonyl-N-(2-phenylcyclohexyl)propanamide
CID 75420632
2-amino-N-(2-phenylcyclopentyl)acetamide
CID 119323270
methyl (2R,3S)-3-hydroxy-2-[(3-phenylcyclobutyl)amino]butanoate
CID 99834984
methyl 2-[(2-cyanocyclopentyl)amino]-3-methylbutanoate
CID 62743944
3-amino-2-methyl-3-phenyl-N-(2-phenylcyclopentyl)propanamide
CID 119783067
3-[(2-phenylcyclohexyl)amino]pentan-1-ol
CID 115723129

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate (CID 43776131) is methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate is COC(=O)[C@@H](NC1CCCCC1c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate?
The InChIKey is XOTLZLJWTHAPEM-JCYILVPMSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(2)17(18(20)21-3)19-16-12-8-7-11-15(16)14-9-5-4-6-10-14/h4-6,9-10,13,15-17,19H,7-8,11-12H2,1-3H3/t15?,16?,17-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate?
methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate has a molecular weight of 289.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(2-phenylcyclohexyl)amino]butanoate is sourced from PubChem (CID 43776131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).