(4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate

C13H25NO2 — CID 61278644

IUPAC(4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@H](N)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C13H25NO2/c1-4-10(3)12(14)13(15)16-11-7-5-9(2)6-8-11/h9-12H,4-8,14H2,1-3H3/t9?,10?,11?,12-/m0/s1
InChIKeyJSAQRQLGZDYIER-ROAFRPBMSA-N
MW227.35 g/mol
LogP2.48
Rot. Bonds4

About (4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate

(4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate (PubChem CID 61278644) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate
PubChem CID61278644
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@H](N)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C13H25NO2/c1-4-10(3)12(14)13(15)16-11-7-5-9(2)6-8-11/h9-12H,4-8,14H2,1-3H3/t9?,10?,11?,12-/m0/s1
InChIKeyJSAQRQLGZDYIER-ROAFRPBMSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate
CID 61278231
(4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate
CID 61278229
(3,5-dimethylcyclohexyl) (2S,3S)-2-amino-3-methylpentanoate
CID 64731831
(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
CID 114341590
oxetan-3-yl 2-amino-3-methylpentanoate
CID 102606938
(4-methylcyclohexyl) 2-amino-4-methylpentanoate
CID 61279653
(4-methylcyclohexyl) 4-amino-2-methylbutanoate
CID 80539770
(4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate
CID 61278027
ethyl (3R)-2-amino-3-methylpentanoate;hydrochloride
CID 169227139
[(3R,6R)-6-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S,3S)-2-amino-3-methylpentanoate
CID 101024949
3-[[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-tert-butylthiophene-2-carboxylic acid
CID 71251538
cyclobutyl 2,3-dimethylpentanoate
CID 174713613

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate?
The IUPAC name of (4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate (CID 61278644) is (4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate.
What is the SMILES notation for (4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate?
The canonical SMILES for (4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate is CCC(C)[C@H](N)C(=O)OC1CCC(C)CC1.
What is the InChIKey of (4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate?
The InChIKey is JSAQRQLGZDYIER-ROAFRPBMSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-10(3)12(14)13(15)16-11-7-5-9(2)6-8-11/h9-12H,4-8,14H2,1-3H3/t9?,10?,11?,12-/m0/s1.
What are the key properties of (4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate?
(4-methylcyclohexyl) (2S)-2-amino-3-methylpentanoate has a molecular weight of 227.35 g/mol, XLogP of 2.48, 4 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-3-methylpentanoate is sourced from PubChem (CID 61278644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).