(2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid

C9H18N2O4S — CID 122069875

IUPAC(2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)N1CCC1)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-3-7(2)8(9(12)13)10-16(14,15)11-5-4-6-11/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
InChIKeySIQNOQDZVYRUFN-YUMQZZPRSA-N
MW250.32 g/mol
LogP0.03
Rot. Bonds6

About (2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid

(2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid (PubChem CID 122069875) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid
PubChem CID122069875
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name(2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)N1CCC1)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-3-7(2)8(9(12)13)10-16(14,15)11-5-4-6-11/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
InChIKeySIQNOQDZVYRUFN-YUMQZZPRSA-N
XLogP0.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-(pyrrolidin-1-ylsulfonylamino)pentanoic acid
CID 28784129
(2S)-3-methyl-2-(piperidin-1-ylsulfonylamino)pentanoic acid
CID 61173835
(2S,3R)-3-hydroxy-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 28783815
2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 43470011
(2S)-3-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977898
2-(piperidin-1-ylsulfonylamino)butanoic acid
CID 43470014
2-(cyclopentylsulfonylamino)-3-methylpentanoic acid
CID 105360683
(2S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid
CID 61173996
(2S,3S)-2-(difluoromethylsulfonylamino)-3-methylpentanoic acid
CID 28606784
(2S)-3-methyl-2-(morpholin-4-ylsulfonylamino)butanoic acid
CID 10445626
(2S)-3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]pentanoic acid
CID 54947569
(2R)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoic acid
CID 28783951

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid (CID 122069875) is (2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NS(=O)(=O)N1CCC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid?
The InChIKey is SIQNOQDZVYRUFN-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-3-7(2)8(9(12)13)10-16(14,15)11-5-4-6-11/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid?
(2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(azetidin-1-ylsulfonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 122069875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).