2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid

C17H21NO4S — CID 139933324

IUPAC2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid
SMILESCc1ccc(C(=S)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N2CC(=O)O)cc1
InChIInChI=1S/C17H21NO4S/c1-9-4-6-12(7-5-9)16(23)10(2)15-14(11(3)19)17(22)18(15)8-13(20)21/h4-7,10-11,14-15,19H,8H2,1-3H3,(H,20,21)/t10-,11-,14-,15-/m1/s1
InChIKeyOZAIUWVBGZVFRT-YIKOMLBNSA-N
MW335.43 g/mol
LogP1.64
Rot. Bonds6

About 2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid

2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid (PubChem CID 139933324) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid
PubChem CID139933324
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid
SMILESCc1ccc(C(=S)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N2CC(=O)O)cc1
InChIInChI=1S/C17H21NO4S/c1-9-4-6-12(7-5-9)16(23)10(2)15-14(11(3)19)17(22)18(15)8-13(20)21/h4-7,10-11,14-15,19H,8H2,1-3H3,(H,20,21)/t10-,11-,14-,15-/m1/s1
InChIKeyOZAIUWVBGZVFRT-YIKOMLBNSA-N
XLogP1.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid?
The IUPAC name of 2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid (CID 139933324) is 2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid is Cc1ccc(C(=S)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid?
The InChIKey is OZAIUWVBGZVFRT-YIKOMLBNSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-9-4-6-12(7-5-9)16(23)10(2)15-14(11(3)19)17(22)18(15)8-13(20)21/h4-7,10-11,14-15,19H,8H2,1-3H3,(H,20,21)/t10-,11-,14-,15-/m1/s1.
What are the key properties of 2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid?
2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid has a molecular weight of 335.43 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-[(2R)-1-(4-methylphenyl)-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]acetic acid is sourced from PubChem (CID 139933324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).