(Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid

C11H16N2O5S — CID 145272045

IUPAC(Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid
SMILESCC(=O)OC/C(CS)=C(\C(=O)O)N1C(=O)[C@@H](N)[C@H]1C
InChIInChI=1S/C11H16N2O5S/c1-5-8(12)10(15)13(5)9(11(16)17)7(4-19)3-18-6(2)14/h5,8,19H,3-4,12H2,1-2H3,(H,16,17)/b9-7-/t5-,8+/m1/s1
InChIKeyZVDUCTVMEIFUGX-XPPMYXDZSA-N
MW288.33 g/mol
LogP-0.62
Rot. Bonds5

About (Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid

(Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid (PubChem CID 145272045) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is (Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid
PubChem CID145272045
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name(Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid
SMILESCC(=O)OC/C(CS)=C(\C(=O)O)N1C(=O)[C@@H](N)[C@H]1C
InChIInChI=1S/C11H16N2O5S/c1-5-8(12)10(15)13(5)9(11(16)17)7(4-19)3-18-6(2)14/h5,8,19H,3-4,12H2,1-2H3,(H,16,17)/b9-7-/t5-,8+/m1/s1
InChIKeyZVDUCTVMEIFUGX-XPPMYXDZSA-N
XLogP-0.62
TPSA109.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid?
The IUPAC name of (Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid (CID 145272045) is (Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid.
What is the SMILES notation for (Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid?
The canonical SMILES for (Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid is CC(=O)OC/C(CS)=C(\C(=O)O)N1C(=O)[C@@H](N)[C@H]1C.
What is the InChIKey of (Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid?
The InChIKey is ZVDUCTVMEIFUGX-XPPMYXDZSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-5-8(12)10(15)13(5)9(11(16)17)7(4-19)3-18-6(2)14/h5,8,19H,3-4,12H2,1-2H3,(H,16,17)/b9-7-/t5-,8+/m1/s1.
What are the key properties of (Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid?
(Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid has a molecular weight of 288.33 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(acetyloxymethyl)-2-[(2R,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]-4-sulfanylbut-2-enoic acid is sourced from PubChem (CID 145272045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).