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

C18H19N3O8S — CID 18633136

IUPAC(5R,6S)-3-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)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(Oc3ccc(C(=O)NC(CO)C(N)=O)cc3)S[C@H]12
InChIInChI=1S/C18H19N3O8S/c1-7(23)11-15(26)21-12(17(27)28)18(30-16(11)21)29-9-4-2-8(3-5-9)14(25)20-10(6-22)13(19)24/h2-5,7,10-11,16,22-23H,6H2,1H3,(H2,19,24)(H,20,25)(H,27,28)/t7-,10?,11+,16-/m1/s1
InChIKeyNNVCPEWMPJNUHI-GEPMAVQDSA-N
MW437.43 g/mol
LogP-1.19
Rot. Bonds8

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

(5R,6S)-3-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18633136) has the molecular formula C18H19N3O8S and a molecular weight of 437.43 g/mol. Its IUPAC name is (5R,6S)-3-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)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-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID18633136
Molecular FormulaC18H19N3O8S
Molecular Weight437.43 g/mol
Exact Mass437.09
IUPAC Name(5R,6S)-3-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)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(Oc3ccc(C(=O)NC(CO)C(N)=O)cc3)S[C@H]12
InChIInChI=1S/C18H19N3O8S/c1-7(23)11-15(26)21-12(17(27)28)18(30-16(11)21)29-9-4-2-8(3-5-9)14(25)20-10(6-22)13(19)24/h2-5,7,10-11,16,22-23H,6H2,1H3,(H2,19,24)(H,20,25)(H,27,28)/t7-,10?,11+,16-/m1/s1
InChIKeyNNVCPEWMPJNUHI-GEPMAVQDSA-N
XLogP-1.19
TPSA179.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (5R,6S)-3-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)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-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18633136) is (5R,6S)-3-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)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-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)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-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)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(Oc3ccc(C(=O)NC(CO)C(N)=O)cc3)S[C@H]12.
What is the InChIKey of (5R,6S)-3-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NNVCPEWMPJNUHI-GEPMAVQDSA-N. The full InChI is InChI=1S/C18H19N3O8S/c1-7(23)11-15(26)21-12(17(27)28)18(30-16(11)21)29-9-4-2-8(3-5-9)14(25)20-10(6-22)13(19)24/h2-5,7,10-11,16,22-23H,6H2,1H3,(H2,19,24)(H,20,25)(H,27,28)/t7-,10?,11+,16-/m1/s1.
What are the key properties of (5R,6S)-3-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)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 437.43 g/mol, XLogP of -1.19, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[4-[(1-amino-3-hydroxy-1-oxopropan-2-yl)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 18633136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).