3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid

C15H27NO5S — CID 119220672

IUPAC3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(C(C)C)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C15H27NO5S/c1-10(2)14(15(19)16-11(3)9-13(17)18)22(20,21)12-7-5-4-6-8-12/h10-12,14H,4-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyXGGHTIXYYMLZAN-UHFFFAOYSA-N
MW333.45 g/mol
LogP1.74
Rot. Bonds7

About 3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid

3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid (PubChem CID 119220672) has the molecular formula C15H27NO5S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid
PubChem CID119220672
Molecular FormulaC15H27NO5S
Molecular Weight333.45 g/mol
Exact Mass333.16
IUPAC Name3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(C(C)C)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C15H27NO5S/c1-10(2)14(15(19)16-11(3)9-13(17)18)22(20,21)12-7-5-4-6-8-12/h10-12,14H,4-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyXGGHTIXYYMLZAN-UHFFFAOYSA-N
XLogP1.74
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-cyclohexylsulfonyl-3-methylbutanoic acid
CID 51889995
(2S)-2-cyclohexylsulfonyl-3-methylbutanoic acid
CID 51889993
N-(3-amino-2-methylpropyl)-2-cyclohexylsulfonyl-3-methylbutanamide
CID 119995772
(3R)-3-(cyclohexanecarbonylamino)butanoic acid
CID 51885508
3-amino-3-cyclopentylsulfonylpropanoic acid
CID 117037444
2-cycloheptylsulfonylpropanoic acid
CID 82925993
2-cyclohexylsulfonyl-3-methyl-N-(2-piperidin-3-ylethyl)butanamide
CID 119556569
2-cyclohexylsulfonyl-3-methyl-N-(2-methylpiperidin-4-yl)butanamide;hydrochloride
CID 120599357
2-cyclohexylsulfonyl-3-methyl-N-(2-methylpiperidin-3-yl)butanamide
CID 120574654
3-[[(1R)-1-cyclohexylethyl]amino]butanoic acid
CID 81385050
4-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 119240199
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid?
The IUPAC name of 3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid (CID 119220672) is 3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid?
The canonical SMILES for 3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)C(C(C)C)S(=O)(=O)C1CCCCC1.
What is the InChIKey of 3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid?
The InChIKey is XGGHTIXYYMLZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5S/c1-10(2)14(15(19)16-11(3)9-13(17)18)22(20,21)12-7-5-4-6-8-12/h10-12,14H,4-9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid?
3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid has a molecular weight of 333.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclohexylsulfonyl-3-methylbutanoyl)amino]butanoic acid is sourced from PubChem (CID 119220672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).