3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid

C19H17Cl2N3O6S2 — CID 158650599

IUPAC3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESO=C(N[C@@H](C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1)C(S)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H17Cl2N3O6S2/c20-11-7-4-8-12(21)14(11)16(31)18(26)23-15(10-5-2-1-3-6-10)17(25)22-13-9-24(19(13)27)32(28,29)30/h1-8,13,15-16,31H,9H2,(H,22,25)(H,23,26)(H,28,29,30)/t13?,15-,16?/m1/s1
InChIKeyXWWABLBNGAFZQA-OGVSOVDVSA-N
MW518.40 g/mol
LogP1.95
Rot. Bonds7

About 3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 158650599) has the molecular formula C19H17Cl2N3O6S2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID158650599
Molecular FormulaC19H17Cl2N3O6S2
Molecular Weight518.40 g/mol
Exact Mass516.99
IUPAC Name3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESO=C(N[C@@H](C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1)C(S)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H17Cl2N3O6S2/c20-11-7-4-8-12(21)14(11)16(31)18(26)23-15(10-5-2-1-3-6-10)17(25)22-13-9-24(19(13)27)32(28,29)30/h1-8,13,15-16,31H,9H2,(H,22,25)(H,23,26)(H,28,29,30)/t13?,15-,16?/m1/s1
InChIKeyXWWABLBNGAFZQA-OGVSOVDVSA-N
XLogP1.95
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21244591
2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
CID 158990364
3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 54143380
(3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 57131346
2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid
CID 21244513
sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 23705509
sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid
CID 173396661
pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate
CID 70390654
3-[[2-(2-methylsulfanylcarbothioylsulfanylphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21289877
3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70578048
sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173396352
potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70417909

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 158650599) is 3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is O=C(N[C@@H](C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1)C(S)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is XWWABLBNGAFZQA-OGVSOVDVSA-N. The full InChI is InChI=1S/C19H17Cl2N3O6S2/c20-11-7-4-8-12(21)14(11)16(31)18(26)23-15(10-5-2-1-3-6-10)17(25)22-13-9-24(19(13)27)32(28,29)30/h1-8,13,15-16,31H,9H2,(H,22,25)(H,23,26)(H,28,29,30)/t13?,15-,16?/m1/s1.
What are the key properties of 3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 518.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 158650599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).