(2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid

C12H24N2O4S — CID 28783951

IUPAC(2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NS(=O)(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-10(2)9-11(12(15)16)13-19(17,18)14-7-5-3-4-6-8-14/h10-11,13H,3-9H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyUHQKRLCCJFFEMZ-LLVKDONJSA-N
MW292.40 g/mol
LogP1.20
Rot. Bonds6

About (2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid

(2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid (PubChem CID 28783951) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is (2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid
PubChem CID28783951
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name(2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NS(=O)(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-10(2)9-11(12(15)16)13-19(17,18)14-7-5-3-4-6-8-14/h10-11,13H,3-9H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyUHQKRLCCJFFEMZ-LLVKDONJSA-N
XLogP1.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 43470014
2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 43470011
(2S)-4-hydroxy-2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 104935080
4-methylsulfonyl-2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 43094874
(2S)-4-hydroxy-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 104934949
4-methylsulfonyl-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 43110816
(2R)-4-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977908
(2S)-3-methyl-2-(piperidin-1-ylsulfonylamino)pentanoic acid
CID 61173835
(2S)-4-methyl-2-(piperidin-1-ylamino)pentanoic acid
CID 175009687
(2S,3R)-3-hydroxy-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 28783815
(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid
CID 104977832
(2S,3S)-3-methyl-2-(pyrrolidin-1-ylsulfonylamino)pentanoic acid
CID 28784129

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid?
The IUPAC name of (2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid (CID 28783951) is (2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid is CC(C)C[C@@H](NS(=O)(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of (2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid?
The InChIKey is UHQKRLCCJFFEMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-10(2)9-11(12(15)16)13-19(17,18)14-7-5-3-4-6-8-14/h10-11,13H,3-9H2,1-2H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid?
(2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid has a molecular weight of 292.40 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 28783951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).