(E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid

C16H22N2O8S — CID 169316339

IUPAC(E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid
SMILESCC1(C)COC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(=O)/C=C/C(=O)O
InChIInChI=1S/C16H22N2O8S/c1-16(2)9-25-15(24)27-8-7-17-10(19)5-6-18-14(23)13(16)26-12(22)4-3-11(20)21/h3-4,13H,5-9H2,1-2H3,(H,17,19)(H,18,23)(H,20,21)/b4-3+/t13-/m0/s1
InChIKeyCECKWHMVXPAXLH-OOPCZODUSA-N
MW402.43 g/mol
LogP0.07
Rot. Bonds3

About (E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid

(E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 169316339) has the molecular formula C16H22N2O8S and a molecular weight of 402.43 g/mol. Its IUPAC name is (E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID169316339
Molecular FormulaC16H22N2O8S
Molecular Weight402.43 g/mol
Exact Mass402.11
IUPAC Name(E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid
SMILESCC1(C)COC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(=O)/C=C/C(=O)O
InChIInChI=1S/C16H22N2O8S/c1-16(2)9-25-15(24)27-8-7-17-10(19)5-6-18-14(23)13(16)26-12(22)4-3-11(20)21/h3-4,13H,5-9H2,1-2H3,(H,17,19)(H,18,23)(H,20,21)/b4-3+/t13-/m0/s1
InChIKeyCECKWHMVXPAXLH-OOPCZODUSA-N
XLogP0.07
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid (CID 169316339) is (E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid is CC1(C)COC(=O)SCCNC(=O)CCNC(=O)[C@@H]1OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is CECKWHMVXPAXLH-OOPCZODUSA-N. The full InChI is InChI=1S/C16H22N2O8S/c1-16(2)9-25-15(24)27-8-7-17-10(19)5-6-18-14(23)13(16)26-12(22)4-3-11(20)21/h3-4,13H,5-9H2,1-2H3,(H,17,19)(H,18,23)(H,20,21)/b4-3+/t13-/m0/s1.
What are the key properties of (E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid?
(E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 402.43 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(12R)-13,13-dimethyl-2,7,11-trioxo-1-oxa-3-thia-6,10-diazacyclotetradec-12-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 169316339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).