(5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H18N2O4S — CID 70359396

IUPAC(5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(O)C1C(=O)N2C(C(=O)O)=C(CCCN)S[C@H]12
InChIInChI=1S/C12H18N2O4S/c1-12(2,18)7-9(15)14-8(11(16)17)6(4-3-5-13)19-10(7)14/h7,10,18H,3-5,13H2,1-2H3,(H,16,17)/t7?,10-/m1/s1
InChIKeyHNBJTLHOCUYMPF-OMNKOJBGSA-N
MW286.35 g/mol
LogP0.32
Rot. Bonds5

About (5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70359396) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70359396
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(O)C1C(=O)N2C(C(=O)O)=C(CCCN)S[C@H]12
InChIInChI=1S/C12H18N2O4S/c1-12(2,18)7-9(15)14-8(11(16)17)6(4-3-5-13)19-10(7)14/h7,10,18H,3-5,13H2,1-2H3,(H,16,17)/t7?,10-/m1/s1
InChIKeyHNBJTLHOCUYMPF-OMNKOJBGSA-N
XLogP0.32
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.32
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-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70359396) is (5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)(O)C1C(=O)N2C(C(=O)O)=C(CCCN)S[C@H]12.
What is the InChIKey of (5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is HNBJTLHOCUYMPF-OMNKOJBGSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,18)7-9(15)14-8(11(16)17)6(4-3-5-13)19-10(7)14/h7,10,18H,3-5,13H2,1-2H3,(H,16,17)/t7?,10-/m1/s1.
What are the key properties of (5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-3-(3-aminopropyl)-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 0.32, 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-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70359396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).