(5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H19N3O5 — CID 58844628

IUPAC(5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(NCC(N)=O)c3)C[C@H]12
InChIInChI=1S/C17H19N3O5/c1-8(21)14-12-6-11(15(17(24)25)20(12)16(14)23)9-3-2-4-10(5-9)19-7-13(18)22/h2-5,8,12,14,19,21H,6-7H2,1H3,(H2,18,22)(H,24,25)/t8-,12-,14-/m1/s1
InChIKeyFQLBVUCVVGJPRY-IHPUGEDLSA-N
MW345.36 g/mol
LogP-0.01
Rot. Bonds6

About (5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844628) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is (5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844628
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(NCC(N)=O)c3)C[C@H]12
InChIInChI=1S/C17H19N3O5/c1-8(21)14-12-6-11(15(17(24)25)20(12)16(14)23)9-3-2-4-10(5-9)19-7-13(18)22/h2-5,8,12,14,19,21H,6-7H2,1H3,(H2,18,22)(H,24,25)/t8-,12-,14-/m1/s1
InChIKeyFQLBVUCVVGJPRY-IHPUGEDLSA-N
XLogP-0.01
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844628) is (5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cccc(NCC(N)=O)c3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FQLBVUCVVGJPRY-IHPUGEDLSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-8(21)14-12-6-11(15(17(24)25)20(12)16(14)23)9-3-2-4-10(5-9)19-7-13(18)22/h2-5,8,12,14,19,21H,6-7H2,1H3,(H2,18,22)(H,24,25)/t8-,12-,14-/m1/s1.
What are the key properties of (5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of -0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).