(5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C20H20N2O5S — CID 70362112

IUPAC(5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(C(=O)O)(c3ccc(Oc4ccc(N)cc4)cc3)S[C@H]12
InChIInChI=1S/C20H20N2O5S/c1-11(23)16-17(24)22-10-20(19(25)26,28-18(16)22)12-2-6-14(7-3-12)27-15-8-4-13(21)5-9-15/h2-9,11,16,18,23H,10,21H2,1H3,(H,25,26)/t11-,16+,18-,20?/m1/s1
InChIKeyNVXICVZELCYODG-PNQNRCJLSA-N
MW400.46 g/mol
LogP2.25
Rot. Bonds5

About (5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70362112) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70362112
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(C(=O)O)(c3ccc(Oc4ccc(N)cc4)cc3)S[C@H]12
InChIInChI=1S/C20H20N2O5S/c1-11(23)16-17(24)22-10-20(19(25)26,28-18(16)22)12-2-6-14(7-3-12)27-15-8-4-13(21)5-9-15/h2-9,11,16,18,23H,10,21H2,1H3,(H,25,26)/t11-,16+,18-,20?/m1/s1
InChIKeyNVXICVZELCYODG-PNQNRCJLSA-N
XLogP2.25
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70362112) is (5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2CC(C(=O)O)(c3ccc(Oc4ccc(N)cc4)cc3)S[C@H]12.
What is the InChIKey of (5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is NVXICVZELCYODG-PNQNRCJLSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-11(23)16-17(24)22-10-20(19(25)26,28-18(16)22)12-2-6-14(7-3-12)27-15-8-4-13(21)5-9-15/h2-9,11,16,18,23H,10,21H2,1H3,(H,25,26)/t11-,16+,18-,20?/m1/s1.
What are the key properties of (5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70362112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).