(2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid

C15H27NO3 — CID 121317357

IUPAC(2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid
SMILESCC(C)C1([C@H](CC(=O)N(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C15H27NO3/c1-11(2)15(8-6-5-7-9-15)12(14(18)19)10-13(17)16(3)4/h11-12H,5-10H2,1-4H3,(H,18,19)/t12-/m1/s1
InChIKeyUOKGMZCYHMWRPH-GFCCVEGCSA-N
MW269.38 g/mol
LogP2.77
Rot. Bonds5

About (2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid

(2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid (PubChem CID 121317357) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid
PubChem CID121317357
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid
SMILESCC(C)C1([C@H](CC(=O)N(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C15H27NO3/c1-11(2)15(8-6-5-7-9-15)12(14(18)19)10-13(17)16(3)4/h11-12H,5-10H2,1-4H3,(H,18,19)/t12-/m1/s1
InChIKeyUOKGMZCYHMWRPH-GFCCVEGCSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-2-(1-propan-2-ylcyclopentyl)acetic acid
CID 70180199
1,1-di(propan-2-yl)cycloheptane
CID 23589303
3-[[1-(hydroxymethyl)cyclobutyl]amino]-N,N-dimethylbutanamide
CID 115928006
1-(1-propan-2-ylcyclohexyl)ethanol
CID 69271038
2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol
CID 174748653
(3R)-N,N,3-trimethylhexanamide
CID 170848594
4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103499357
2-[(1-hydroxycycloheptyl)methylamino]-N,N-dimethylpropanamide
CID 54950879
2-[[2-(1-aminocyclopentyl)acetyl]-methylamino]propanoic acid
CID 64678457
1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 113499545
1-[methyl(2-methylpropyl)amino]cycloheptane-1-carboxylic acid
CID 82238519
1-(3-aminobutyl)cyclohexane-1-carboxylic acid
CID 174943817

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid?
The IUPAC name of (2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid (CID 121317357) is (2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid.
What is the SMILES notation for (2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid?
The canonical SMILES for (2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid is CC(C)C1([C@H](CC(=O)N(C)C)C(=O)O)CCCCC1.
What is the InChIKey of (2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid?
The InChIKey is UOKGMZCYHMWRPH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H27NO3/c1-11(2)15(8-6-5-7-9-15)12(14(18)19)10-13(17)16(3)4/h11-12H,5-10H2,1-4H3,(H,18,19)/t12-/m1/s1.
What are the key properties of (2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid?
(2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid has a molecular weight of 269.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(dimethylamino)-4-oxo-2-(1-propan-2-ylcyclohexyl)butanoic acid is sourced from PubChem (CID 121317357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).