3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid

C15H29NO5S — CID 121297053

IUPAC3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid
SMILESCC1CCCC(C)(OC(=O)NCCCS(=O)(=O)O)C[C@@H](C)C1
InChIInChI=1S/C15H29NO5S/c1-12-6-4-7-15(3,11-13(2)10-12)21-14(17)16-8-5-9-22(18,19)20/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19,20)/t12?,13-,15?/m0/s1
InChIKeyPBVWNNKRMMUWIR-OWYJLGKBSA-N
MW335.47 g/mol
LogP2.99
Rot. Bonds5

About 3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid

3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid (PubChem CID 121297053) has the molecular formula C15H29NO5S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid
PubChem CID121297053
Molecular FormulaC15H29NO5S
Molecular Weight335.47 g/mol
Exact Mass335.18
IUPAC Name3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid
SMILESCC1CCCC(C)(OC(=O)NCCCS(=O)(=O)O)C[C@@H](C)C1
InChIInChI=1S/C15H29NO5S/c1-12-6-4-7-15(3,11-13(2)10-12)21-14(17)16-8-5-9-22(18,19)20/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19,20)/t12?,13-,15?/m0/s1
InChIKeyPBVWNNKRMMUWIR-OWYJLGKBSA-N
XLogP2.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3S)-1,3,5-trimethylcyclooctanecarbonyl]amino]ethanesulfonic acid
CID 121297120
3-[acetyl-[(3S)-1,3,5-trimethylcyclooctyl]sulfonylamino]propane-1-sulfonic acid
CID 121297116
(1-methylcyclohexyl) N-[2-[(1-methylcyclohexyl)oxycarbonylamino]ethyl]carbamate
CID 59584170
(1,3-dimethylcyclohexyl) 2-methylidenebutanoate
CID 156770864
4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid
CID 146217764
3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid
CID 88896171
3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid
CID 162505436
4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid
CID 58052678
1-amino-3-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]cyclohexane-1-carboxamide
CID 64552753
2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid
CID 25008986
3-[[(2S)-pyrrolidine-2-carbonyl]amino]propane-1-sulfonic acid
CID 25008297
N-methyl-3-(3-methylcyclohexyl)sulfonylpropan-1-amine
CID 64676229

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid (CID 121297053) is 3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid is CC1CCCC(C)(OC(=O)NCCCS(=O)(=O)O)C[C@@H](C)C1.
What is the InChIKey of 3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid?
The InChIKey is PBVWNNKRMMUWIR-OWYJLGKBSA-N. The full InChI is InChI=1S/C15H29NO5S/c1-12-6-4-7-15(3,11-13(2)10-12)21-14(17)16-8-5-9-22(18,19)20/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19,20)/t12?,13-,15?/m0/s1.
What are the key properties of 3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid?
3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid has a molecular weight of 335.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1,3,5-trimethylcyclooctyl]oxycarbonylamino]propane-1-sulfonic acid is sourced from PubChem (CID 121297053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).