(3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid

C16H27NO3 — CID 102310631

IUPAC(3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid
SMILESCC(=O)[C@@]1(C[C@H](C)[C@@H](C)CN)CCC(C(=O)O)=C[C@@H]1C
InChIInChI=1S/C16H27NO3/c1-10(11(2)9-17)8-16(13(4)18)6-5-14(15(19)20)7-12(16)3/h7,10-12H,5-6,8-9,17H2,1-4H3,(H,19,20)/t10-,11-,12-,16+/m0/s1
InChIKeyVHYWCJXLJVLBLB-CENBSLRLSA-N
MW281.40 g/mol
LogP2.62
Rot. Bonds6

About (3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid

(3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid (PubChem CID 102310631) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid
PubChem CID102310631
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid
SMILESCC(=O)[C@@]1(C[C@H](C)[C@@H](C)CN)CCC(C(=O)O)=C[C@@H]1C
InChIInChI=1S/C16H27NO3/c1-10(11(2)9-17)8-16(13(4)18)6-5-14(15(19)20)7-12(16)3/h7,10-12H,5-6,8-9,17H2,1-4H3,(H,19,20)/t10-,11-,12-,16+/m0/s1
InChIKeyVHYWCJXLJVLBLB-CENBSLRLSA-N
XLogP2.62
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-4-acetyl-4-[(2S,3R)-4-azido-2,3-dimethylbutyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexene-1-carboxylic acid
CID 11234778
3-methylcyclopentene-1-carboxylic acid
CID 12779737
(3S)-3-ethylcyclohexene-1-carboxylic acid
CID 159993912
1-methyl-6-(2-methylpropyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 105450847
5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 149049652
3,3-difluorocyclopentene-1-carboxylic acid
CID 167225656
(3S)-2,3-dimethylbutane-1,4-diamine
CID 87997033
3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
CID 162944174
acetic acid;copper;2-methylpropan-1-amine
CID 88782115
benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine
CID 174924013
cyclopentene-1,3-dicarboxylic acid
CID 10866576
(2S,3R)-4-amino-2-(aminomethyl)-3-methylbutanoic acid
CID 175262598

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid (CID 102310631) is (3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid is CC(=O)[C@@]1(C[C@H](C)[C@@H](C)CN)CCC(C(=O)O)=C[C@@H]1C.
What is the InChIKey of (3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid?
The InChIKey is VHYWCJXLJVLBLB-CENBSLRLSA-N. The full InChI is InChI=1S/C16H27NO3/c1-10(11(2)9-17)8-16(13(4)18)6-5-14(15(19)20)7-12(16)3/h7,10-12H,5-6,8-9,17H2,1-4H3,(H,19,20)/t10-,11-,12-,16+/m0/s1.
What are the key properties of (3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid?
(3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-acetyl-4-[(2S,3R)-4-amino-2,3-dimethylbutyl]-3-methylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 102310631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).