sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C12H15N2NaO5S — CID 70532030

IUPACsodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[C@@H]1C(=O)N2C(C(=O)[O-])=C(SC[C@H](N)C(=O)O)C[C@H]12.[Na+]
InChIInChI=1S/C12H16N2O5S.Na/c1-2-5-7-3-8(20-4-6(13)11(16)17)9(12(18)19)14(7)10(5)15;/h5-7H,2-4,13H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1/t5-,6-,7+;/m0./s1
InChIKeyFNUDEIKDVCEVBG-LBZPYWGZSA-M
MW322.32 g/mol
LogP-4.26
Rot. Bonds6

About sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70532030) has the molecular formula C12H15N2NaO5S and a molecular weight of 322.32 g/mol. Its IUPAC name is sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70532030
Molecular FormulaC12H15N2NaO5S
Molecular Weight322.32 g/mol
Exact Mass322.06
IUPAC Namesodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[C@@H]1C(=O)N2C(C(=O)[O-])=C(SC[C@H](N)C(=O)O)C[C@H]12.[Na+]
InChIInChI=1S/C12H16N2O5S.Na/c1-2-5-7-3-8(20-4-6(13)11(16)17)9(12(18)19)14(7)10(5)15;/h5-7H,2-4,13H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1/t5-,6-,7+;/m0./s1
InChIKeyFNUDEIKDVCEVBG-LBZPYWGZSA-M
XLogP-4.26
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-4.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70526893
(5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14782545
potassium (5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70456426
(5R,6S)-3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344801
3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344800
(5R,6S)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22823154
(5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601805
(5R,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10379933
(5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14782597
6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13041963
3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15573329
3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433165

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70532030) is sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[C@@H]1C(=O)N2C(C(=O)[O-])=C(SC[C@H](N)C(=O)O)C[C@H]12.[Na+].
What is the InChIKey of sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is FNUDEIKDVCEVBG-LBZPYWGZSA-M. The full InChI is InChI=1S/C12H16N2O5S.Na/c1-2-5-7-3-8(20-4-6(13)11(16)17)9(12(18)19)14(7)10(5)15;/h5-7H,2-4,13H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1/t5-,6-,7+;/m0./s1.
What are the key properties of sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 322.32 g/mol, XLogP of -4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70532030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).