sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C11H13N2NaO6S — CID 70358351

IUPACsodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(N)=O)S[C@H]12.[Na+]
InChIInChI=1S/C11H14N2O6S.Na/c1-4(14)6-8(15)13-7(10(16)17)5(20-9(6)13)2-3-19-11(12)18;/h4,6,9,14H,2-3H2,1H3,(H2,12,18)(H,16,17);/q;+1/p-1/t4?,6-,9+;/m0./s1
InChIKeyRDWVGJCZYGVQTL-OPRQLVJYSA-M
MW324.29 g/mol
LogP-4.65
Rot. Bonds5

About sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70358351) has the molecular formula C11H13N2NaO6S and a molecular weight of 324.29 g/mol. Its IUPAC name is sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70358351
Molecular FormulaC11H13N2NaO6S
Molecular Weight324.29 g/mol
Exact Mass324.04
IUPAC Namesodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(N)=O)S[C@H]12.[Na+]
InChIInChI=1S/C11H14N2O6S.Na/c1-4(14)6-8(15)13-7(10(16)17)5(20-9(6)13)2-3-19-11(12)18;/h4,6,9,14H,2-3H2,1H3,(H2,12,18)(H,16,17);/q;+1/p-1/t4?,6-,9+;/m0./s1
InChIKeyRDWVGJCZYGVQTL-OPRQLVJYSA-M
XLogP-4.65
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-4.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate 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

(5S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22856656
(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762
acetyloxymethyl 3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45357490
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
sodium (5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88699188
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[4-(pyridin-1-ium-1-ylmethyl)benzoyl]oxymethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67829369
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 153319333
prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14373937
CID 45275946
CID 45275946
CID 45278397
CID 45278397

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70358351) is sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(N)=O)S[C@H]12.[Na+].
What is the InChIKey of sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is RDWVGJCZYGVQTL-OPRQLVJYSA-M. The full InChI is InChI=1S/C11H14N2O6S.Na/c1-4(14)6-8(15)13-7(10(16)17)5(20-9(6)13)2-3-19-11(12)18;/h4,6,9,14H,2-3H2,1H3,(H2,12,18)(H,16,17);/q;+1/p-1/t4?,6-,9+;/m0./s1.
What are the key properties of sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 324.29 g/mol, XLogP of -4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70358351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).