(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H21NO6S — CID 122174217

IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)OC(=O)CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C
InChIInChI=1S/C15H21NO6S/c1-6(2)22-9(18)5-23-13-7(3)11-10(8(4)17)14(19)16(11)12(13)15(20)21/h6-8,10-11,17H,5H2,1-4H3,(H,20,21)/t7-,8-,10-,11-/m1/s1
InChIKeyZNVHAIJDJMRLJY-YJFSRANCSA-N
MW343.40 g/mol
LogP0.82
Rot. Bonds6

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 122174217) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID122174217
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)OC(=O)CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C
InChIInChI=1S/C15H21NO6S/c1-6(2)22-9(18)5-23-13-7(3)11-10(8(4)17)14(19)16(11)12(13)15(20)21/h6-8,10-11,17H,5H2,1-4H3,(H,20,21)/t7-,8-,10-,11-/m1/s1
InChIKeyZNVHAIJDJMRLJY-YJFSRANCSA-N
XLogP0.82
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 122174217) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)OC(=O)CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ZNVHAIJDJMRLJY-YJFSRANCSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-6(2)22-9(18)5-23-13-7(3)11-10(8(4)17)14(19)16(11)12(13)15(20)21/h6-8,10-11,17H,5H2,1-4H3,(H,20,21)/t7-,8-,10-,11-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propan-2-yloxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 122174217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).