(4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid

C18H19N3O6S — CID 170454535

IUPAC(4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid
SMILESC/C=C/C(CS)=C(C(=O)O)N1C(=O)C(NC(=O)[C@H](N)c2ccc(O)cc2)C1=O
InChIInChI=1S/C18H19N3O6S/c1-2-3-10(8-28)14(18(26)27)21-16(24)13(17(21)25)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,22,28H,8,19H2,1H3,(H,20,23)(H,26,27)/b3-2+,14-10?/t12-/m1/s1
InChIKeyFKJRXIVKGFVRHG-LPKWZPHFSA-N
MW405.43 g/mol
LogP0.09
Rot. Bonds7

About (4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid

(4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid (PubChem CID 170454535) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is (4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid
PubChem CID170454535
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name(4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid
SMILESC/C=C/C(CS)=C(C(=O)O)N1C(=O)C(NC(=O)[C@H](N)c2ccc(O)cc2)C1=O
InChIInChI=1S/C18H19N3O6S/c1-2-3-10(8-28)14(18(26)27)21-16(24)13(17(21)25)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,22,28H,8,19H2,1H3,(H,20,23)(H,26,27)/b3-2+,14-10?/t12-/m1/s1
InChIKeyFKJRXIVKGFVRHG-LPKWZPHFSA-N
XLogP0.09
TPSA150.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid with MolForge

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Related Compounds

2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid
CID 170454264
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
(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-but-2-enyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54423370
(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
(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
(2S)-2-amino-N-ethyl-2-(4-hydroxyphenyl)acetamide
CID 131101010
2-amino-2-(4-hydroxyphenyl)-N-methylacetamide;hydrochloride
CID 23346504
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-[[(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

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid?
The IUPAC name of (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) is (4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid.
What is the SMILES notation for (4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid?
The canonical SMILES for (4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid is C/C=C/C(CS)=C(C(=O)O)N1C(=O)C(NC(=O)[C@H](N)c2ccc(O)cc2)C1=O.
What is the InChIKey of (4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid?
The InChIKey is FKJRXIVKGFVRHG-LPKWZPHFSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-2-3-10(8-28)14(18(26)27)21-16(24)13(17(21)25)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,22,28H,8,19H2,1H3,(H,20,23)(H,26,27)/b3-2+,14-10?/t12-/m1/s1.
What are the key properties of (4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid?
(4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid has a molecular weight of 405.43 g/mol, XLogP of 0.09, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2,4-dioxoazetidin-1-yl]-3-(sulfanylmethyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 170454535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).