(2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C12H13NO9S — CID 100983751

IUPAC(2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)OC[C@@]1(C)[C@H](C(=O)O)N2C(=O)/C(=C\C(=O)O)[C@H]2S1(=O)=O
InChIInChI=1S/C12H13NO9S/c1-5(14)22-4-12(2)8(11(18)19)13-9(17)6(3-7(15)16)10(13)23(12,20)21/h3,8,10H,4H2,1-2H3,(H,15,16)(H,18,19)/b6-3+/t8-,10+,12-/m0/s1
InChIKeyWNSVUMZKPWSNSA-CDPFFCNHSA-N
MW347.30 g/mol
LogP-1.63
Rot. Bonds4

About (2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 100983751) has the molecular formula C12H13NO9S and a molecular weight of 347.30 g/mol. Its IUPAC name is (2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID100983751
Molecular FormulaC12H13NO9S
Molecular Weight347.30 g/mol
Exact Mass347.03
IUPAC Name(2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)OC[C@@]1(C)[C@H](C(=O)O)N2C(=O)/C(=C\C(=O)O)[C@H]2S1(=O)=O
InChIInChI=1S/C12H13NO9S/c1-5(14)22-4-12(2)8(11(18)19)13-9(17)6(3-7(15)16)10(13)23(12,20)21/h3,8,10H,4H2,1-2H3,(H,15,16)(H,18,19)/b6-3+/t8-,10+,12-/m0/s1
InChIKeyWNSVUMZKPWSNSA-CDPFFCNHSA-N
XLogP-1.63
TPSA155.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91931139
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70481788
(2S,5R)-6-(2-amino-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91222477
(2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(5-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624765
(2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91931140
(2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90892199
methyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11723341
(2S,3R,6Z)-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928238
(2S,3R,5R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90765365
(2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91261587
acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22814938
(2S,6Z)-6-[[4-[2-(2-aminoethyl)hydrazinyl]-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928230

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 100983751) is (2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)OC[C@@]1(C)[C@H](C(=O)O)N2C(=O)/C(=C\C(=O)O)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is WNSVUMZKPWSNSA-CDPFFCNHSA-N. The full InChI is InChI=1S/C12H13NO9S/c1-5(14)22-4-12(2)8(11(18)19)13-9(17)6(3-7(15)16)10(13)23(12,20)21/h3,8,10H,4H2,1-2H3,(H,15,16)(H,18,19)/b6-3+/t8-,10+,12-/m0/s1.
What are the key properties of (2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 347.30 g/mol, XLogP of -1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6E)-3-(acetyloxymethyl)-6-(carboxymethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 100983751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).