6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C9H13N3O3S — CID 70579051

IUPAC6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNCCSC1=C(C(=O)O)N2C(=O)C(N)C2C1
InChIInChI=1S/C9H13N3O3S/c10-1-2-16-5-3-4-6(11)8(13)12(4)7(5)9(14)15/h4,6H,1-3,10-11H2,(H,14,15)
InChIKeyNGCUBAYKEFRLAW-UHFFFAOYSA-N
MW243.29 g/mol
LogP-1.08
Rot. Bonds4

About 6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70579051) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70579051
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNCCSC1=C(C(=O)O)N2C(=O)C(N)C2C1
InChIInChI=1S/C9H13N3O3S/c10-1-2-16-5-3-4-6(11)8(13)12(4)7(5)9(14)15/h4,6H,1-3,10-11H2,(H,14,15)
InChIKeyNGCUBAYKEFRLAW-UHFFFAOYSA-N
XLogP-1.08
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(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
3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15573329
(5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13206760
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
6-amino-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 45116197
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(5R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 6851735
(5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601805
3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 126702794
(5R,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10379933

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70579051) is 6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is NCCSC1=C(C(=O)O)N2C(=O)C(N)C2C1.
What is the InChIKey of 6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NGCUBAYKEFRLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c10-1-2-16-5-3-4-6(11)8(13)12(4)7(5)9(14)15/h4,6H,1-3,10-11H2,(H,14,15).
What are the key properties of 6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 243.29 g/mol, XLogP of -1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70579051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).