(4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H20N2O3S — CID 70367772

IUPAC(4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](N)[C@@H]1C(=O)N2C(C(=O)O)=C(SCc3ccccc3)[C@H](C)[C@H]12
InChIInChI=1S/C17H20N2O3S/c1-9-13-12(10(2)18)16(20)19(13)14(17(21)22)15(9)23-8-11-6-4-3-5-7-11/h3-7,9-10,12-13H,8,18H2,1-2H3,(H,21,22)/t9-,10-,12+,13-/m1/s1
InChIKeyNHNOFQSFHGALOE-VCDKRKBESA-N
MW332.43 g/mol
LogP2.04
Rot. Bonds5

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

(4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70367772) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70367772
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](N)[C@@H]1C(=O)N2C(C(=O)O)=C(SCc3ccccc3)[C@H](C)[C@H]12
InChIInChI=1S/C17H20N2O3S/c1-9-13-12(10(2)18)16(20)19(13)14(17(21)22)15(9)23-8-11-6-4-3-5-7-11/h3-7,9-10,12-13H,8,18H2,1-2H3,(H,21,22)/t9-,10-,12+,13-/m1/s1
InChIKeyNHNOFQSFHGALOE-VCDKRKBESA-N
XLogP2.04
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70367772) is (4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](N)[C@@H]1C(=O)N2C(C(=O)O)=C(SCc3ccccc3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NHNOFQSFHGALOE-VCDKRKBESA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-9-13-12(10(2)18)16(20)19(13)14(17(21)22)15(9)23-8-11-6-4-3-5-7-11/h3-7,9-10,12-13H,8,18H2,1-2H3,(H,21,22)/t9-,10-,12+,13-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70367772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).