(1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H18N2O4S — CID 129320969

IUPAC(1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](O)[C@@H]1C(=O)[C@H]2C(C(=O)O)=C(SCC/N=C/N)C[C@@H]21
InChIInChI=1S/C13H18N2O4S/c1-6(16)9-7-4-8(20-3-2-15-5-14)11(13(18)19)10(7)12(9)17/h5-7,9-10,16H,2-4H2,1H3,(H2,14,15)(H,18,19)/t6-,7+,9-,10+/m0/s1
InChIKeyUDIBEKBERFNSMP-WPYKOPORSA-N
MW298.36 g/mol
LogP0.26
Rot. Bonds6

About (1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 129320969) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID129320969
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](O)[C@@H]1C(=O)[C@H]2C(C(=O)O)=C(SCC/N=C/N)C[C@@H]21
InChIInChI=1S/C13H18N2O4S/c1-6(16)9-7-4-8(20-3-2-15-5-14)11(13(18)19)10(7)12(9)17/h5-7,9-10,16H,2-4H2,1H3,(H2,14,15)(H,18,19)/t6-,7+,9-,10+/m0/s1
InChIKeyUDIBEKBERFNSMP-WPYKOPORSA-N
XLogP0.26
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 129320969) is (1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H](O)[C@@H]1C(=O)[C@H]2C(C(=O)O)=C(SCC/N=C/N)C[C@@H]21.
What is the InChIKey of (1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UDIBEKBERFNSMP-WPYKOPORSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-6(16)9-7-4-8(20-3-2-15-5-14)11(13(18)19)10(7)12(9)17/h5-7,9-10,16H,2-4H2,1H3,(H2,14,15)(H,18,19)/t6-,7+,9-,10+/m0/s1.
What are the key properties of (1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1S)-1-hydroxyethyl]-7-oxobicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 129320969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).