(4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate

C17H25NO2 — CID 104983525

IUPAC(4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
SMILESCC1CCC(OC(=O)[C@@H](N)CCc2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-13-7-10-15(11-8-13)20-17(19)16(18)12-9-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12,18H2,1H3/t13?,15?,16-/m0/s1
InChIKeyJHPCYCPRLLPEAY-BCLQGDPASA-N
MW275.39 g/mol
LogP3.07
Rot. Bonds5

About (4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate

(4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate (PubChem CID 104983525) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
PubChem CID104983525
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
SMILESCC1CCC(OC(=O)[C@@H](N)CCc2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-13-7-10-15(11-8-13)20-17(19)16(18)12-9-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12,18H2,1H3/t13?,15?,16-/m0/s1
InChIKeyJHPCYCPRLLPEAY-BCLQGDPASA-N
XLogP3.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
CID 104983557
(2S)-2-amino-N-(4-methylcyclohexyl)-4-phenylbutanamide
CID 104983814
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
octyl 2-amino-4-phenylbutanoate
CID 3071082
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
cyclobutyl 2-amino-3-phenylpropanoate;hydrochloride
CID 69387169
(4-methylcyclohexyl) 2-amino-4-methylpentanoate
CID 61279653
(4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate
CID 61278027

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate?
The IUPAC name of (4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate (CID 104983525) is (4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate.
What is the SMILES notation for (4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate?
The canonical SMILES for (4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate is CC1CCC(OC(=O)[C@@H](N)CCc2ccccc2)CC1.
What is the InChIKey of (4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate?
The InChIKey is JHPCYCPRLLPEAY-BCLQGDPASA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-7-10-15(11-8-13)20-17(19)16(18)12-9-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12,18H2,1H3/t13?,15?,16-/m0/s1.
What are the key properties of (4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate?
(4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate has a molecular weight of 275.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate is sourced from PubChem (CID 104983525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).