(2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid

C11H16N4O5S — CID 134483230

IUPAC(2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid
SMILESC[C@@H]1CC(=O)N1[C@@H](C(=O)O)[C@](C)(Cn1ccnn1)S(=O)O
InChIInChI=1S/C11H16N4O5S/c1-7-5-8(16)15(7)9(10(17)18)11(2,21(19)20)6-14-4-3-12-13-14/h3-4,7,9H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t7-,9+,11+/m1/s1
InChIKeyMUVBSSFECLJVSO-HDBBIHSSSA-N
MW316.34 g/mol
LogP-0.67
Rot. Bonds6

About (2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid

(2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid (PubChem CID 134483230) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid
PubChem CID134483230
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name(2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid
SMILESC[C@@H]1CC(=O)N1[C@@H](C(=O)O)[C@](C)(Cn1ccnn1)S(=O)O
InChIInChI=1S/C11H16N4O5S/c1-7-5-8(16)15(7)9(10(17)18)11(2,21(19)20)6-14-4-3-12-13-14/h3-4,7,9H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t7-,9+,11+/m1/s1
InChIKeyMUVBSSFECLJVSO-HDBBIHSSSA-N
XLogP-0.67
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3S)-2-amino-3-methyl-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 155888287
(2S,3S)-3-methyl-2-[[(Z)-3-oxoprop-1-enyl]amino]-3-sulfino-4-(triazol-1-yl)butanoic acid
CID 6914368
CID 46936678
CID 46936678
(2S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67172806
(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 121225281
(1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate
CID 156508937
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 134265080
3,3-dimethyl-1-(triazol-1-yl)butan-2-one
CID 19813968
2-hydroxy-3-(triazol-1-yl)propanoic acid
CID 84650508
(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 115348128
(2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 135033444
tert-butyl N-[1-(triazol-1-yl)propan-2-yl]carbamate
CID 155209398

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid (CID 134483230) is (2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid is C[C@@H]1CC(=O)N1[C@@H](C(=O)O)[C@](C)(Cn1ccnn1)S(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid?
The InChIKey is MUVBSSFECLJVSO-HDBBIHSSSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-7-5-8(16)15(7)9(10(17)18)11(2,21(19)20)6-14-4-3-12-13-14/h3-4,7,9H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t7-,9+,11+/m1/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid?
(2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid has a molecular weight of 316.34 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfino-4-(triazol-1-yl)butanoic acid is sourced from PubChem (CID 134483230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).