2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid

C15H14ClN3O5S — CID 170454264

IUPAC2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid
SMILESN[C@@H](C(=O)NC1C(=O)N(C(C(=O)O)=C(Cl)CS)C1=O)c1ccccc1
InChIInChI=1S/C15H14ClN3O5S/c16-8(6-25)11(15(23)24)19-13(21)10(14(19)22)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,25H,6,17H2,(H,18,20)(H,23,24)/t9-/m1/s1
InChIKeyBRZWWEAKIWIZCH-SECBINFHSA-N
MW383.81 g/mol
LogP0.00
Rot. Bonds6

About 2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid

2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid (PubChem CID 170454264) has the molecular formula C15H14ClN3O5S and a molecular weight of 383.81 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid
PubChem CID170454264
Molecular FormulaC15H14ClN3O5S
Molecular Weight383.81 g/mol
Exact Mass383.03
IUPAC Name2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid
SMILESN[C@@H](C(=O)NC1C(=O)N(C(C(=O)O)=C(Cl)CS)C1=O)c1ccccc1
InChIInChI=1S/C15H14ClN3O5S/c16-8(6-25)11(15(23)24)19-13(21)10(14(19)22)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,25H,6,17H2,(H,18,20)(H,23,24)/t9-/m1/s1
InChIKeyBRZWWEAKIWIZCH-SECBINFHSA-N
XLogP0.00
TPSA129.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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
(2R)-2-amino-N-cycloheptyl-2-phenylacetamide
CID 61148121
(2R)-2-amino-2-phenyl-N-(2,2,3,3-tetramethylcyclopropyl)acetamide
CID 79362692
(2S)-2-amino-2-phenyl-N-(2-phenylcyclopropyl)acetamide
CID 104897747
2-amino-2-phenylacetyl chloride;hydron;chloride
CID 51056098
2-amino-N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-2-phenylacetamide
CID 119343401
2-amino-N-(4-aminocyclohexyl)-2-phenylacetamide
CID 62320729
2-amino-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-2-phenylacetamide;hydrochloride
CID 119334565
(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 70139074
(2R)-2-amino-N-(1-ethylpiperidin-3-yl)-2-phenylacetamide
CID 61169816
2-amino-N-(2-hydroxy-1-phenylethyl)-2-phenylacetamide
CID 63183868
2-amino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-phenylacetamide;hydrochloride
CID 119278567

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid?
The IUPAC name of 2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid (CID 170454264) is 2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid.
What is the SMILES notation for 2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid?
The canonical SMILES for 2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid is N[C@@H](C(=O)NC1C(=O)N(C(C(=O)O)=C(Cl)CS)C1=O)c1ccccc1.
What is the InChIKey of 2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid?
The InChIKey is BRZWWEAKIWIZCH-SECBINFHSA-N. The full InChI is InChI=1S/C15H14ClN3O5S/c16-8(6-25)11(15(23)24)19-13(21)10(14(19)22)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,25H,6,17H2,(H,18,20)(H,23,24)/t9-/m1/s1.
What are the key properties of 2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid?
2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid has a molecular weight of 383.81 g/mol, XLogP of 0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-2-amino-2-phenylacetyl]amino]-2,4-dioxoazetidin-1-yl]-3-chloro-4-sulfanylbut-2-enoic acid is sourced from PubChem (CID 170454264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).