4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid

C19H26N2O9S — CID 169316323

IUPAC4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid
SMILESCC(C)(COC(=O)CCC(=O)O)[C@H]1OC(=O)/C=C/C(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C19H26N2O9S/c1-19(2,11-29-14(25)4-3-13(23)24)17-18(28)21-8-7-12(22)20-9-10-31-16(27)6-5-15(26)30-17/h5-6,17H,3-4,7-11H2,1-2H3,(H,20,22)(H,21,28)(H,23,24)/b6-5+/t17-/m0/s1
InChIKeyKMCIFHYKKPJIPC-RTRPANQVSA-N
MW458.49 g/mol
LogP-0.22
Rot. Bonds6

About 4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid

4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid (PubChem CID 169316323) has the molecular formula C19H26N2O9S and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid
PubChem CID169316323
Molecular FormulaC19H26N2O9S
Molecular Weight458.49 g/mol
Exact Mass458.14
IUPAC Name4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid
SMILESCC(C)(COC(=O)CCC(=O)O)[C@H]1OC(=O)/C=C/C(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C19H26N2O9S/c1-19(2,11-29-14(25)4-3-13(23)24)17-18(28)21-8-7-12(22)20-9-10-31-16(27)6-5-15(26)30-17/h5-6,17H,3-4,7-11H2,1-2H3,(H,20,22)(H,21,28)(H,23,24)/b6-5+/t17-/m0/s1
InChIKeyKMCIFHYKKPJIPC-RTRPANQVSA-N
XLogP-0.22
TPSA165.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid (CID 169316323) is 4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid is CC(C)(COC(=O)CCC(=O)O)[C@H]1OC(=O)/C=C/C(=O)SCCNC(=O)CCNC1=O.
What is the InChIKey of 4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid?
The InChIKey is KMCIFHYKKPJIPC-RTRPANQVSA-N. The full InChI is InChI=1S/C19H26N2O9S/c1-19(2,11-29-14(25)4-3-13(23)24)17-18(28)21-8-7-12(22)20-9-10-31-16(27)6-5-15(26)30-17/h5-6,17H,3-4,7-11H2,1-2H3,(H,20,22)(H,21,28)(H,23,24)/b6-5+/t17-/m0/s1.
What are the key properties of 4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid?
4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid has a molecular weight of 458.49 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 169316323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).