(5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H17N3O7S — CID 18633138

IUPAC(5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3cccc(C(=O)NCC(N)=O)c3)S[C@H]12
InChIInChI=1S/C17H17N3O7S/c1-7(21)11-14(24)20-12(16(25)26)17(28-15(11)20)27-9-4-2-3-8(5-9)13(23)19-6-10(18)22/h2-5,7,11,15,21H,6H2,1H3,(H2,18,22)(H,19,23)(H,25,26)/t7-,11+,15-/m1/s1
InChIKeyZQSDNEVRHZLWTK-QRPAFPMESA-N
MW407.40 g/mol
LogP-0.55
Rot. Bonds7

About (5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18633138) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is (5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID18633138
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name(5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3cccc(C(=O)NCC(N)=O)c3)S[C@H]12
InChIInChI=1S/C17H17N3O7S/c1-7(21)11-14(24)20-12(16(25)26)17(28-15(11)20)27-9-4-2-3-8(5-9)13(23)19-6-10(18)22/h2-5,7,11,15,21H,6H2,1H3,(H2,18,22)(H,19,23)(H,25,26)/t7-,11+,15-/m1/s1
InChIKeyZQSDNEVRHZLWTK-QRPAFPMESA-N
XLogP-0.55
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-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)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18633138) is (5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-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)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-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(Oc3cccc(C(=O)NCC(N)=O)c3)S[C@H]12.
What is the InChIKey of (5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ZQSDNEVRHZLWTK-QRPAFPMESA-N. The full InChI is InChI=1S/C17H17N3O7S/c1-7(21)11-14(24)20-12(16(25)26)17(28-15(11)20)27-9-4-2-3-8(5-9)13(23)19-6-10(18)22/h2-5,7,11,15,21H,6H2,1H3,(H2,18,22)(H,19,23)(H,25,26)/t7-,11+,15-/m1/s1.
What are the key properties of (5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 407.40 g/mol, XLogP of -0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[3-[(2-amino-2-oxoethyl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18633138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).