(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid

C15H27NO3 — CID 61143658

IUPAC(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)CCC1CCCCC1)C(=O)O
InChIInChI=1S/C15H27NO3/c1-15(2,3)13(14(18)19)16-12(17)10-9-11-7-5-4-6-8-11/h11,13H,4-10H2,1-3H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyIKAYPUISYZUTIS-CYBMUJFWSA-N
MW269.38 g/mol
LogP2.96
Rot. Bonds5

About (2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid

(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid (PubChem CID 61143658) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid
PubChem CID61143658
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)CCC1CCCCC1)C(=O)O
InChIInChI=1S/C15H27NO3/c1-15(2,3)13(14(18)19)16-12(17)10-9-11-7-5-4-6-8-11/h11,13H,4-10H2,1-3H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyIKAYPUISYZUTIS-CYBMUJFWSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

(2R)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoic acid
CID 104928854
(2R)-2-[(2-cyclobutylacetyl)amino]-3,3-dimethylbutanoic acid
CID 103162147
2-(2-cyclopentylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61205743
2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoic acid
CID 43467501
(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
CID 119360684
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933
3-cyclohexyl-N-(1-hydroxypropan-2-yl)propanamide
CID 43418810
2-[[2-(cyclopentylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 61161581
(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103995487
(3S)-3-(3-cyclopentylpropanoylamino)butanoic acid
CID 93262756
2-(3-cyclohexylpropanoylamino)pentanedioic acid
CID 60708364
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-cyclopentylpropanamide
CID 106355641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid (CID 61143658) is (2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)CCC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is IKAYPUISYZUTIS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H27NO3/c1-15(2,3)13(14(18)19)16-12(17)10-9-11-7-5-4-6-8-11/h11,13H,4-10H2,1-3H3,(H,16,17)(H,18,19)/t13-/m1/s1.
What are the key properties of (2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 269.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61143658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).