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

C12H18N2O5S — CID 70359448

IUPAC(5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(=O)NCCCC1(C(=O)O)CN2C(=O)C(CO)[C@H]2S1
InChIInChI=1S/C12H18N2O5S/c1-7(16)13-4-2-3-12(11(18)19)6-14-9(17)8(5-15)10(14)20-12/h8,10,15H,2-6H2,1H3,(H,13,16)(H,18,19)/t8?,10-,12?/m1/s1
InChIKeyMBGLMQWEUVASPN-KRBLXSNTSA-N
MW302.35 g/mol
LogP-0.75
Rot. Bonds6

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

(5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70359448) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is (5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70359448
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name(5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(=O)NCCCC1(C(=O)O)CN2C(=O)C(CO)[C@H]2S1
InChIInChI=1S/C12H18N2O5S/c1-7(16)13-4-2-3-12(11(18)19)6-14-9(17)8(5-15)10(14)20-12/h8,10,15H,2-6H2,1H3,(H,13,16)(H,18,19)/t8?,10-,12?/m1/s1
InChIKeyMBGLMQWEUVASPN-KRBLXSNTSA-N
XLogP-0.75
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.75
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-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70359448) is (5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(=O)NCCCC1(C(=O)O)CN2C(=O)C(CO)[C@H]2S1.
What is the InChIKey of (5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is MBGLMQWEUVASPN-KRBLXSNTSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-7(16)13-4-2-3-12(11(18)19)6-14-9(17)8(5-15)10(14)20-12/h8,10,15H,2-6H2,1H3,(H,13,16)(H,18,19)/t8?,10-,12?/m1/s1.
What are the key properties of (5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-3-(3-acetamidopropyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of -0.75, 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-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70359448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).