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

C11H18N2O4S — CID 70359299

IUPAC(5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(O)C1C(=O)N2CC(CCCN)(C(=O)O)S[C@H]12
InChIInChI=1S/C11H18N2O4S/c1-6(14)7-8(15)13-5-11(10(16)17,3-2-4-12)18-9(7)13/h6-7,9,14H,2-5,12H2,1H3,(H,16,17)/t6?,7?,9-,11?/m1/s1
InChIKeyVKMBFNMKOMUWTE-ODLGOEJLSA-N
MW274.34 g/mol
LogP-0.54
Rot. Bonds5

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

(5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70359299) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70359299
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(O)C1C(=O)N2CC(CCCN)(C(=O)O)S[C@H]12
InChIInChI=1S/C11H18N2O4S/c1-6(14)7-8(15)13-5-11(10(16)17,3-2-4-12)18-9(7)13/h6-7,9,14H,2-5,12H2,1H3,(H,16,17)/t6?,7?,9-,11?/m1/s1
InChIKeyVKMBFNMKOMUWTE-ODLGOEJLSA-N
XLogP-0.54
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70359299) is (5R)-3-(3-aminopropyl)-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-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(O)C1C(=O)N2CC(CCCN)(C(=O)O)S[C@H]12.
What is the InChIKey of (5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is VKMBFNMKOMUWTE-ODLGOEJLSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-6(14)7-8(15)13-5-11(10(16)17,3-2-4-12)18-9(7)13/h6-7,9,14H,2-5,12H2,1H3,(H,16,17)/t6?,7?,9-,11?/m1/s1.
What are the key properties of (5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-aminopropyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70359299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).