(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid

C15H27NO3 — CID 10539933

IUPAC(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)O
InChIInChI=1S/C15H27NO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyXXCUAXLYCFIIJD-ZDUSSCGKSA-N
MW269.38 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid

(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid (PubChem CID 10539933) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
PubChem CID10539933
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)O
InChIInChI=1S/C15H27NO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyXXCUAXLYCFIIJD-ZDUSSCGKSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-methyl-2-(3-piperidin-4-ylpropanoylamino)pentanoic acid
CID 62210939
methyl 2-(3-cyclopentylpropanoylamino)-4-methylpentanoate
CID 531445
2-(3-cyclohexylpropanoylamino)pentanedioic acid
CID 60708364
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylpentanoic acid
CID 78976455
(2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid
CID 122037122
(2R)-2-(3-cyclohexylpropanoylamino)hexanedioic acid
CID 107831353
2-(2-cyclopentylethylcarbamoylamino)-4-methylpentanoic acid
CID 61205392
2-(3-cyclohexylpropanoylamino)-5-methoxypentanoic acid
CID 81076333
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methylpentanoic acid
CID 61136657
3-cyclohexyl-N-(1-hydroxypropan-2-yl)propanamide
CID 43418810
2-[3-(cyclopentanecarbonylamino)propanoylamino]-4-methylpentanoic acid
CID 43170171
3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24901427

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid (CID 10539933) is (2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid?
The InChIKey is XXCUAXLYCFIIJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27NO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid?
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid has a molecular weight of 269.38 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 10539933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).