(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid

C18H24N2O9S — CID 169316350

IUPAC(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid
SMILESCC(C)(COC(=O)/C=C/C(=O)O)[C@H]1OC(=O)CC(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C18H24N2O9S/c1-18(2,10-28-13(24)4-3-12(22)23)16-17(27)20-6-5-11(21)19-7-8-30-15(26)9-14(25)29-16/h3-4,16H,5-10H2,1-2H3,(H,19,21)(H,20,27)(H,22,23)/b4-3+/t16-/m0/s1
InChIKeyPCGQVUBEUDMQEQ-CWDCEQMOSA-N
MW444.46 g/mol
LogP-0.61
Rot. Bonds5

About (E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid

(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid (PubChem CID 169316350) has the molecular formula C18H24N2O9S and a molecular weight of 444.46 g/mol. Its IUPAC name is (E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid
PubChem CID169316350
Molecular FormulaC18H24N2O9S
Molecular Weight444.46 g/mol
Exact Mass444.12
IUPAC Name(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid
SMILESCC(C)(COC(=O)/C=C/C(=O)O)[C@H]1OC(=O)CC(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C18H24N2O9S/c1-18(2,10-28-13(24)4-3-12(22)23)16-17(27)20-6-5-11(21)19-7-8-30-15(26)9-14(25)29-16/h3-4,16H,5-10H2,1-2H3,(H,19,21)(H,20,27)(H,22,23)/b4-3+/t16-/m0/s1
InChIKeyPCGQVUBEUDMQEQ-CWDCEQMOSA-N
XLogP-0.61
TPSA165.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid (CID 169316350) is (E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid is CC(C)(COC(=O)/C=C/C(=O)O)[C@H]1OC(=O)CC(=O)SCCNC(=O)CCNC1=O.
What is the InChIKey of (E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid?
The InChIKey is PCGQVUBEUDMQEQ-CWDCEQMOSA-N. The full InChI is InChI=1S/C18H24N2O9S/c1-18(2,10-28-13(24)4-3-12(22)23)16-17(27)20-6-5-11(21)19-7-8-30-15(26)9-14(25)29-16/h3-4,16H,5-10H2,1-2H3,(H,19,21)(H,20,27)(H,22,23)/b4-3+/t16-/m0/s1.
What are the key properties of (E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid has a molecular weight of 444.46 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-methyl-2-[(2R)-3,7,12,14-tetraoxo-1-oxa-11-thia-4,8-diazacyclotetradec-2-yl]propoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 169316350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).