(2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H12N4O5S — CID 56624175

IUPAC(2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(Cn2cc(C(=O)O)nn2)S[C@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C11H12N4O5S/c1-11(4-14-3-5(9(17)18)12-13-14)8(10(19)20)15-6(16)2-7(15)21-11/h3,7-8H,2,4H2,1H3,(H,17,18)(H,19,20)/t7-,8-,11-/m0/s1
InChIKeyZMLMROPDXZVDFA-LAEOZQHASA-N
MW312.31 g/mol
LogP-0.51
Rot. Bonds4

About (2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56624175) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is (2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID56624175
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name(2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(Cn2cc(C(=O)O)nn2)S[C@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C11H12N4O5S/c1-11(4-14-3-5(9(17)18)12-13-14)8(10(19)20)15-6(16)2-7(15)21-11/h3,7-8H,2,4H2,1H3,(H,17,18)(H,19,20)/t7-,8-,11-/m0/s1
InChIKeyZMLMROPDXZVDFA-LAEOZQHASA-N
XLogP-0.51
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56624175) is (2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@]1(Cn2cc(C(=O)O)nn2)S[C@H]2CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZMLMROPDXZVDFA-LAEOZQHASA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-11(4-14-3-5(9(17)18)12-13-14)8(10(19)20)15-6(16)2-7(15)21-11/h3,7-8H,2,4H2,1H3,(H,17,18)(H,19,20)/t7-,8-,11-/m0/s1.
What are the key properties of (2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 312.31 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56624175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).