(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C9H14N2O4S — CID 67830980

IUPAC(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(CN)(C(=O)O)S[C@H]12
InChIInChI=1S/C9H14N2O4S/c1-4(12)5-6(13)11-3-9(2-10,8(14)15)16-7(5)11/h4-5,7,12H,2-3,10H2,1H3,(H,14,15)/t4-,5+,7-,9?/m1/s1
InChIKeyHQCZFGMFJKVAOK-IQOVEWQYSA-N
MW246.29 g/mol
LogP-1.32
Rot. Bonds3

About (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 67830980) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID67830980
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(CN)(C(=O)O)S[C@H]12
InChIInChI=1S/C9H14N2O4S/c1-4(12)5-6(13)11-3-9(2-10,8(14)15)16-7(5)11/h4-5,7,12H,2-3,10H2,1H3,(H,14,15)/t4-,5+,7-,9?/m1/s1
InChIKeyHQCZFGMFJKVAOK-IQOVEWQYSA-N
XLogP-1.32
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 67830980) is (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2CC(CN)(C(=O)O)S[C@H]12.
What is the InChIKey of (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is HQCZFGMFJKVAOK-IQOVEWQYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-4(12)5-6(13)11-3-9(2-10,8(14)15)16-7(5)11/h4-5,7,12H,2-3,10H2,1H3,(H,14,15)/t4-,5+,7-,9?/m1/s1.
What are the key properties of (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of -1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 67830980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).