2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid

C13H25NO4S — CID 62818726

IUPAC2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H25NO4S/c1-4-14(13(2,3)12(15)16)19(17,18)10-11-8-6-5-7-9-11/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyICCKXXLSRQXMCM-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.08
Rot. Bonds6

About 2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid

2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 62818726) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID62818726
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C13H25NO4S/c1-4-14(13(2,3)12(15)16)19(17,18)10-11-8-6-5-7-9-11/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyICCKXXLSRQXMCM-UHFFFAOYSA-N
XLogP2.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid (CID 62818726) is 2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid is CCN(C(C)(C)C(=O)O)S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is ICCKXXLSRQXMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-4-14(13(2,3)12(15)16)19(17,18)10-11-8-6-5-7-9-11/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid?
2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 291.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62818726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).