2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid

C12H16N4O5S — CID 175279333

IUPAC2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid
SMILESCOC(=S)NC(C)[C@H]1C(=O)N[C@@H]1C(C)C(=O)C(=[N+]=[N-])C(=O)O
InChIInChI=1S/C12H16N4O5S/c1-4(9(17)8(16-13)11(19)20)7-6(10(18)15-7)5(2)14-12(22)21-3/h4-7H,1-3H3,(H,14,22)(H,15,18)(H,19,20)/t4?,5?,6-,7-/m1/s1
InChIKeyUGTPIQUVUVZHSC-TVVDDFTJSA-N
MW328.35 g/mol
LogP-1.03
Rot. Bonds6

About 2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid

2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid (PubChem CID 175279333) has the molecular formula C12H16N4O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid.

Molecular Properties

Compound Name2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid
PubChem CID175279333
Molecular FormulaC12H16N4O5S
Molecular Weight328.35 g/mol
Exact Mass328.08
IUPAC Name2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid
SMILESCOC(=S)NC(C)[C@H]1C(=O)N[C@@H]1C(C)C(=O)C(=[N+]=[N-])C(=O)O
InChIInChI=1S/C12H16N4O5S/c1-4(9(17)8(16-13)11(19)20)7-6(10(18)15-7)5(2)14-12(22)21-3/h4-7H,1-3H3,(H,14,22)(H,15,18)(H,19,20)/t4?,5?,6-,7-/m1/s1
InChIKeyUGTPIQUVUVZHSC-TVVDDFTJSA-N
XLogP-1.03
TPSA141.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid?
The IUPAC name of 2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid (CID 175279333) is 2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid.
What is the SMILES notation for 2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid?
The canonical SMILES for 2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid is COC(=S)NC(C)[C@H]1C(=O)N[C@@H]1C(C)C(=O)C(=[N+]=[N-])C(=O)O.
What is the InChIKey of 2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid?
The InChIKey is UGTPIQUVUVZHSC-TVVDDFTJSA-N. The full InChI is InChI=1S/C12H16N4O5S/c1-4(9(17)8(16-13)11(19)20)7-6(10(18)15-7)5(2)14-12(22)21-3/h4-7H,1-3H3,(H,14,22)(H,15,18)(H,19,20)/t4?,5?,6-,7-/m1/s1.
What are the key properties of 2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid?
2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid has a molecular weight of 328.35 g/mol, XLogP of -1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid is sourced from PubChem (CID 175279333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).