(6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

C14H18N2O5S — CID 54255470

IUPAC(6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESCC(OC(=O)NC1C(=O)N2[C@H]1SC1(C)CC21C(=O)O)C1CC1
InChIInChI=1S/C14H18N2O5S/c1-6(7-3-4-7)21-12(20)15-8-9(17)16-10(8)22-13(2)5-14(13,16)11(18)19/h6-8,10H,3-5H2,1-2H3,(H,15,20)(H,18,19)/t6?,8?,10-,13?,14?/m0/s1
InChIKeyQZSUZHYGLFTLHK-GHCGAVGGSA-N
MW326.37 g/mol
LogP0.78
Rot. Bonds4

About (6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

(6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (PubChem CID 54255470) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
PubChem CID54255470
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESCC(OC(=O)NC1C(=O)N2[C@H]1SC1(C)CC21C(=O)O)C1CC1
InChIInChI=1S/C14H18N2O5S/c1-6(7-3-4-7)21-12(20)15-8-9(17)16-10(8)22-13(2)5-14(13,16)11(18)19/h6-8,10H,3-5H2,1-2H3,(H,15,20)(H,18,19)/t6?,8?,10-,13?,14?/m0/s1
InChIKeyQZSUZHYGLFTLHK-GHCGAVGGSA-N
XLogP0.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The IUPAC name of (6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (CID 54255470) is (6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.
What is the SMILES notation for (6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The canonical SMILES for (6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is CC(OC(=O)NC1C(=O)N2[C@H]1SC1(C)CC21C(=O)O)C1CC1.
What is the InChIKey of (6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The InChIKey is QZSUZHYGLFTLHK-GHCGAVGGSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-6(7-3-4-7)21-12(20)15-8-9(17)16-10(8)22-13(2)5-14(13,16)11(18)19/h6-8,10H,3-5H2,1-2H3,(H,15,20)(H,18,19)/t6?,8?,10-,13?,14?/m0/s1.
What are the key properties of (6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
(6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is sourced from PubChem (CID 54255470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).