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

C13H20N2O5S — CID 70359377

IUPAC(5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(=O)NCCCC1(C(=O)O)CN2C(=O)C(C(C)O)[C@H]2S1
InChIInChI=1S/C13H20N2O5S/c1-7(16)9-10(18)15-6-13(12(19)20,21-11(9)15)4-3-5-14-8(2)17/h7,9,11,16H,3-6H2,1-2H3,(H,14,17)(H,19,20)/t7?,9?,11-,13?/m1/s1
InChIKeyBLWSVGLLVKJSCY-ZJPDLWKTSA-N
MW316.38 g/mol
LogP-0.36
Rot. Bonds6

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

(5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70359377) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is (5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70359377
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name(5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(=O)NCCCC1(C(=O)O)CN2C(=O)C(C(C)O)[C@H]2S1
InChIInChI=1S/C13H20N2O5S/c1-7(16)9-10(18)15-6-13(12(19)20,21-11(9)15)4-3-5-14-8(2)17/h7,9,11,16H,3-6H2,1-2H3,(H,14,17)(H,19,20)/t7?,9?,11-,13?/m1/s1
InChIKeyBLWSVGLLVKJSCY-ZJPDLWKTSA-N
XLogP-0.36
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70359377) is (5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(=O)NCCCC1(C(=O)O)CN2C(=O)C(C(C)O)[C@H]2S1.
What is the InChIKey of (5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is BLWSVGLLVKJSCY-ZJPDLWKTSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-7(16)9-10(18)15-6-13(12(19)20,21-11(9)15)4-3-5-14-8(2)17/h7,9,11,16H,3-6H2,1-2H3,(H,14,17)(H,19,20)/t7?,9?,11-,13?/m1/s1.
What are the key properties of (5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-acetamidopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70359377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).