5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid

C13H25NO4S — CID 104682974

IUPAC5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid
SMILESCC(CCCNS(=O)(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-11(13(15)16)6-5-9-14-19(17,18)10-12-7-3-2-4-8-12/h11-12,14H,2-10H2,1H3,(H,15,16)
InChIKeyHMGMRBYWAXAILI-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.99
Rot. Bonds8

About 5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid

5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid (PubChem CID 104682974) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid
PubChem CID104682974
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid
SMILESCC(CCCNS(=O)(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-11(13(15)16)6-5-9-14-19(17,18)10-12-7-3-2-4-8-12/h11-12,14H,2-10H2,1H3,(H,15,16)
InChIKeyHMGMRBYWAXAILI-UHFFFAOYSA-N
XLogP1.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid
CID 114285500
6-[(2-cyclohexylacetyl)amino]-2-methylheptanoic acid
CID 65285536
6-(cyclopentylmethylamino)-2-methylheptanoic acid
CID 65289181
1-cyclohexyl-N-(2-methylpropyl)methanesulfonamide
CID 62735180
3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid
CID 104936692
2-(cyclohexylmethylsulfonylamino)-4-hydroxybutanoic acid
CID 54947785
(2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 61454161
4-(cyclopentylmethylamino)-2-methylbutanoic acid
CID 115220780
2-(cyclohexylmethylsulfonylamino)pentanedioic acid
CID 61453777
2-methyl-5-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
CID 104683008
2-methyl-5-[(4-methylpiperidin-1-yl)sulfonylamino]pentanoic acid
CID 104682900
5-(ethylsulfamoylamino)-2-methylpentanoic acid
CID 114807097

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid?
The IUPAC name of 5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid (CID 104682974) is 5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid?
The canonical SMILES for 5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid is CC(CCCNS(=O)(=O)CC1CCCCC1)C(=O)O.
What is the InChIKey of 5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid?
The InChIKey is HMGMRBYWAXAILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-11(13(15)16)6-5-9-14-19(17,18)10-12-7-3-2-4-8-12/h11-12,14H,2-10H2,1H3,(H,15,16).
What are the key properties of 5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid?
5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid has a molecular weight of 291.41 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid is sourced from PubChem (CID 104682974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).