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

C16H20N2O5S — CID 67864592

IUPAC(5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-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(COc3ccc(CN)cc3)(C(=O)O)S[C@H]12
InChIInChI=1S/C16H20N2O5S/c1-9(19)12-13(20)18-7-16(15(21)22,24-14(12)18)8-23-11-4-2-10(6-17)3-5-11/h2-5,9,12,14,19H,6-8,17H2,1H3,(H,21,22)/t9-,12+,14-,16?/m1/s1
InChIKeyUELGYUKGAIGEHZ-XSPGYLLYSA-N
MW352.41 g/mol
LogP0.26
Rot. Bonds6

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

(5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 67864592) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-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-(aminomethyl)phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID67864592
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-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(COc3ccc(CN)cc3)(C(=O)O)S[C@H]12
InChIInChI=1S/C16H20N2O5S/c1-9(19)12-13(20)18-7-16(15(21)22,24-14(12)18)8-23-11-4-2-10(6-17)3-5-11/h2-5,9,12,14,19H,6-8,17H2,1H3,(H,21,22)/t9-,12+,14-,16?/m1/s1
InChIKeyUELGYUKGAIGEHZ-XSPGYLLYSA-N
XLogP0.26
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-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-(aminomethyl)phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 67864592) is (5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-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-(aminomethyl)phenoxy]methyl]-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-(aminomethyl)phenoxy]methyl]-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(COc3ccc(CN)cc3)(C(=O)O)S[C@H]12.
What is the InChIKey of (5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is UELGYUKGAIGEHZ-XSPGYLLYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-9(19)12-13(20)18-7-16(15(21)22,24-14(12)18)8-23-11-4-2-10(6-17)3-5-11/h2-5,9,12,14,19H,6-8,17H2,1H3,(H,21,22)/t9-,12+,14-,16?/m1/s1.
What are the key properties of (5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 67864592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).