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

C13H22N2O4S — CID 70486873

IUPAC(5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCCCC(N)C1(C(=O)O)CN2C(=O)[C@H](C(C)O)[C@H]2S1
InChIInChI=1S/C13H22N2O4S/c1-3-4-5-8(14)13(12(18)19)6-15-10(17)9(7(2)16)11(15)20-13/h7-9,11,16H,3-6,14H2,1-2H3,(H,18,19)/t7?,8?,9-,11+,13?/m0/s1
InChIKeyZWLCCCDOLMCDLE-VQVLKNDGSA-N
MW302.40 g/mol
LogP0.24
Rot. Bonds6

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

(5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70486873) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70486873
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCCCC(N)C1(C(=O)O)CN2C(=O)[C@H](C(C)O)[C@H]2S1
InChIInChI=1S/C13H22N2O4S/c1-3-4-5-8(14)13(12(18)19)6-15-10(17)9(7(2)16)11(15)20-13/h7-9,11,16H,3-6,14H2,1-2H3,(H,18,19)/t7?,8?,9-,11+,13?/m0/s1
InChIKeyZWLCCCDOLMCDLE-VQVLKNDGSA-N
XLogP0.24
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70486873) is (5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CCCCC(N)C1(C(=O)O)CN2C(=O)[C@H](C(C)O)[C@H]2S1.
What is the InChIKey of (5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is ZWLCCCDOLMCDLE-VQVLKNDGSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-3-4-5-8(14)13(12(18)19)6-15-10(17)9(7(2)16)11(15)20-13/h7-9,11,16H,3-6,14H2,1-2H3,(H,18,19)/t7?,8?,9-,11+,13?/m0/s1.
What are the key properties of (5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70486873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).