2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid

C14H27NO4S — CID 121297120

IUPAC2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid
SMILESCC1CCCC(C)(C(=O)NCCS(=O)(=O)O)C[C@@H](C)C1
InChIInChI=1S/C14H27NO4S/c1-11-5-4-6-14(3,10-12(2)9-11)13(16)15-7-8-20(17,18)19/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18,19)/t11?,12-,14?/m0/s1
InChIKeyBMWNCLAVRBLEQX-LXVYMNJGSA-N
MW305.44 g/mol
LogP2.23
Rot. Bonds4

About 2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid

2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid (PubChem CID 121297120) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid
PubChem CID121297120
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid
SMILESCC1CCCC(C)(C(=O)NCCS(=O)(=O)O)C[C@@H](C)C1
InChIInChI=1S/C14H27NO4S/c1-11-5-4-6-14(3,10-12(2)9-11)13(16)15-7-8-20(17,18)19/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18,19)/t11?,12-,14?/m0/s1
InChIKeyBMWNCLAVRBLEQX-LXVYMNJGSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic 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

3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid
CID 121297053
3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid
CID 121297116
1,3-dimethylcyclohexane-1-carboxylic acid;gallane
CID 173230455
1,3-dimethylcyclohexane-1-carboxamide
CID 71434485
1-amino-N-[2-(cyclopropanecarbonylamino)ethyl]-3-methylcyclohexane-1-carboxamide
CID 115738026
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylcyclohexane-1-carboxamide
CID 106829038
3-methyl-N-(2-methylsulfonylethyl)piperidine-3-carboxamide
CID 63131076
2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid
CID 134285788
4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid
CID 146217764
N-[2-(cycloheptylamino)ethyl]-1-methylcyclohexane-1-carboxamide
CID 106828092
1-amino-3-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]cyclohexane-1-carboxamide
CID 64552753
N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide
CID 105056307

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid (CID 121297120) is 2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid is CC1CCCC(C)(C(=O)NCCS(=O)(=O)O)C[C@@H](C)C1.
What is the InChIKey of 2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid?
The InChIKey is BMWNCLAVRBLEQX-LXVYMNJGSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-11-5-4-6-14(3,10-12(2)9-11)13(16)15-7-8-20(17,18)19/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18,19)/t11?,12-,14?/m0/s1.
What are the key properties of 2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid?
2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid has a molecular weight of 305.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 121297120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).