(2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid

C14H27NO2 — CID 122037122

IUPAC(2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCCC1CCCCC1)C(=O)O
InChIInChI=1S/C14H27NO2/c1-11(2)10-13(14(16)17)15-9-8-12-6-4-3-5-7-12/h11-13,15H,3-10H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyMLMXNFLPBQQIHV-ZDUSSCGKSA-N
MW241.37 g/mol
LogP3.05
Rot. Bonds7

About (2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid

(2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid (PubChem CID 122037122) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid
PubChem CID122037122
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCCC1CCCCC1)C(=O)O
InChIInChI=1S/C14H27NO2/c1-11(2)10-13(14(16)17)15-9-8-12-6-4-3-5-7-12/h11-13,15H,3-10H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyMLMXNFLPBQQIHV-ZDUSSCGKSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylpentanoic acid
CID 78976455
(2R)-2-(2-cyclohexylethylamino)-3-hydroxypropanoic acid
CID 150887709
2-(2-cyclopentylethylcarbamoylamino)-4-methylpentanoic acid
CID 61205392
2-(2-cyclohexylethylamino)hexanoic acid
CID 103240091
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933
2-(2-cyclopentylethylamino)-3-methylbutanoic acid
CID 103240062
4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid
CID 65162090
(2S)-3-cyclohexyl-2-(propylamino)propanoic acid
CID 175818712
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
2-[(3-cyclohexylpropylamino)methyl]-4-methylpentanoic acid
CID 122128024
2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 70086491

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid (CID 122037122) is (2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid is CC(C)C[C@H](NCCC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid?
The InChIKey is MLMXNFLPBQQIHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27NO2/c1-11(2)10-13(14(16)17)15-9-8-12-6-4-3-5-7-12/h11-13,15H,3-10H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid?
(2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid is sourced from PubChem (CID 122037122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).