2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid

C16H17N3O6S — CID 170454265

IUPAC2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid
SMILESCC(C=O)=C(C(=O)O)N1C(=O)[C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)[C@H]1S
InChIInChI=1S/C16H17N3O6S/c1-7(6-20)12(16(24)25)19-14(23)11(15(19)26)18-13(22)10(17)8-2-4-9(21)5-3-8/h2-6,10-11,15,21,26H,17H2,1H3,(H,18,22)(H,24,25)/t10-,11-,15-/m1/s1
InChIKeyBSEJJVWBJQLNQH-UEKVPHQBSA-N
MW379.39 g/mol
LogP-0.47
Rot. Bonds6

About 2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid

2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 170454265) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid
PubChem CID170454265
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid
SMILESCC(C=O)=C(C(=O)O)N1C(=O)[C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)[C@H]1S
InChIInChI=1S/C16H17N3O6S/c1-7(6-20)12(16(24)25)19-14(23)11(15(19)26)18-13(22)10(17)8-2-4-9(21)5-3-8/h2-6,10-11,15,21,26H,17H2,1H3,(H,18,22)(H,24,25)/t10-,11-,15-/m1/s1
InChIKeyBSEJJVWBJQLNQH-UEKVPHQBSA-N
XLogP-0.47
TPSA150.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid
CID 170454535
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;λ2-plumbane
CID 173200077
actinium;(2R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59047659
(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91138301
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 5282501
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 170454693
(6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70447050
(6R,7R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 156619438
lithium (6S,7S)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23665303
(6S,7S)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-ethenyl-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14105354
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 87750847
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,8-dioxo-3-[(E)-prop-1-enyl]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170456237

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid (CID 170454265) is 2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid is CC(C=O)=C(C(=O)O)N1C(=O)[C@@H](NC(=O)[C@H](N)c2ccc(O)cc2)[C@H]1S.
What is the InChIKey of 2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is BSEJJVWBJQLNQH-UEKVPHQBSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-7(6-20)12(16(24)25)19-14(23)11(15(19)26)18-13(22)10(17)8-2-4-9(21)5-3-8/h2-6,10-11,15,21,26H,17H2,1H3,(H,18,22)(H,24,25)/t10-,11-,15-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid?
2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 379.39 g/mol, XLogP of -0.47, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-4-sulfanylazetidin-1-yl]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 170454265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).