(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid

C13H22O7S — CID 130274775

IUPAC(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid
SMILESCOC(=O)C(CC1CCCCC1)C[C@@H](C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H22O7S/c1-20-13(16)10(7-9-5-3-2-4-6-9)8-11(12(14)15)21(17,18)19/h9-11H,2-8H2,1H3,(H,14,15)(H,17,18,19)/t10?,11-/m0/s1
InChIKeyUOWYUJWNMSIEJA-DTIOYNMSSA-N
MW322.38 g/mol
LogP1.48
Rot. Bonds7

About (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid

(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid (PubChem CID 130274775) has the molecular formula C13H22O7S and a molecular weight of 322.38 g/mol. Its IUPAC name is (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid.

Molecular Properties

Compound Name(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid
PubChem CID130274775
Molecular FormulaC13H22O7S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Name(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid
SMILESCOC(=O)C(CC1CCCCC1)C[C@@H](C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H22O7S/c1-20-13(16)10(7-9-5-3-2-4-6-9)8-11(12(14)15)21(17,18)19/h9-11H,2-8H2,1H3,(H,14,15)(H,17,18,19)/t10?,11-/m0/s1
InChIKeyUOWYUJWNMSIEJA-DTIOYNMSSA-N
XLogP1.48
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate
CID 11098495
2-(cyclopentylmethyl)-3-methoxy-3-oxopropanoic acid
CID 11672870
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
N-(1-amino-3-methoxy-1-oxopropan-2-yl)-2-(cyclohexylmethyl)pentanamide
CID 119039243
(2R)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2-(cyclohexylmethyl)pentanamide
CID 97062296
methyl (2S)-2-amino-3-cyclobutylpropanoate;hydrochloride
CID 137346923
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
methyl 2-(cyclohexylmethyl)-3-hydroxy-3-methylbutanoate
CID 164683725
(2R)-2-[2-(cyclohexylmethyl)butanoylamino]propanoic acid
CID 119244683
methyl 3-cyclobutyl-2-fluoropropanoate
CID 105431407
2-[2-(cyclopentylmethyl)butanoylamino]propanoic acid
CID 119225381
(2R)-3-cyclohexyl-2-(propan-2-ylsulfonylamino)propanoic acid
CID 114264495

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid?
The IUPAC name of (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid (CID 130274775) is (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid.
What is the SMILES notation for (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid?
The canonical SMILES for (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid is COC(=O)C(CC1CCCCC1)C[C@@H](C(=O)O)S(=O)(=O)O.
What is the InChIKey of (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid?
The InChIKey is UOWYUJWNMSIEJA-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H22O7S/c1-20-13(16)10(7-9-5-3-2-4-6-9)8-11(12(14)15)21(17,18)19/h9-11H,2-8H2,1H3,(H,14,15)(H,17,18,19)/t10?,11-/m0/s1.
What are the key properties of (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid?
(2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid has a molecular weight of 322.38 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(cyclohexylmethyl)-5-methoxy-5-oxo-2-sulfopentanoic acid is sourced from PubChem (CID 130274775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).