(2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid

C13H25NO4S — CID 61454161

IUPAC(2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-13(2,3)11(12(15)16)14-19(17,18)9-10-7-5-4-6-8-10/h10-11,14H,4-9H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeySQWGIRTWSZMQFP-LLVKDONJSA-N
MW291.41 g/mol
LogP1.99
Rot. Bonds5

About (2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid

(2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid (PubChem CID 61454161) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is (2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid
PubChem CID61454161
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name(2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NS(=O)(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-13(2,3)11(12(15)16)14-19(17,18)9-10-7-5-4-6-8-10/h10-11,14H,4-9H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeySQWGIRTWSZMQFP-LLVKDONJSA-N
XLogP1.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

2-(ethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 43468064
2-(cyclopentylsulfonylamino)-3,3-dimethylbutanoic acid
CID 105360711
2-(cyclohexylmethylsulfonylamino)-4-hydroxybutanoic acid
CID 54947785
1-cyclohexyl-N-[(2R)-1-hydroxypropan-2-yl]methanesulfonamide
CID 64722343
2-cyclohexyl-2-(cyclopropylmethylsulfonylamino)acetic acid
CID 64987369
(2R)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoic acid
CID 104928854
N-(1-amino-4,4-dimethylpentan-3-yl)-1-cyclohexylmethanesulfonamide
CID 106357475
2-(cyclohexylmethylsulfonylamino)pentanedioic acid
CID 61453777
4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid
CID 114285500
(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid
CID 61143658
3-(cyclohexylmethylsulfonylamino)-2-methoxypropanoic acid
CID 104936692
5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid
CID 104682974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid (CID 61454161) is (2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NS(=O)(=O)CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is SQWGIRTWSZMQFP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-13(2,3)11(12(15)16)14-19(17,18)9-10-7-5-4-6-8-10/h10-11,14H,4-9H2,1-3H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 291.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61454161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).