(Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid

C17H26N2O4 — CID 58637747

IUPAC(Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid
SMILESC=CCC(NC(C)=O)C(=O)N[C@H](CC/C(C=C)=C/C)CC(=O)O
InChIInChI=1S/C17H26N2O4/c1-5-8-15(18-12(4)20)17(23)19-14(11-16(21)22)10-9-13(6-2)7-3/h5-7,14-15H,1-2,8-11H2,3-4H3,(H,18,20)(H,19,23)(H,21,22)/b13-7+/t14-,15?/m1/s1
InChIKeyGXDOGDYVJQDGGI-KTSHKMAVSA-N
MW322.41 g/mol
LogP1.94
Rot. Bonds11

About (Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid

(Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid (PubChem CID 58637747) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid.

Molecular Properties

Compound Name(Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid
PubChem CID58637747
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid
SMILESC=CCC(NC(C)=O)C(=O)N[C@H](CC/C(C=C)=C/C)CC(=O)O
InChIInChI=1S/C17H26N2O4/c1-5-8-15(18-12(4)20)17(23)19-14(11-16(21)22)10-9-13(6-2)7-3/h5-7,14-15H,1-2,8-11H2,3-4H3,(H,18,20)(H,19,23)(H,21,22)/b13-7+/t14-,15?/m1/s1
InChIKeyGXDOGDYVJQDGGI-KTSHKMAVSA-N
XLogP1.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid?
The IUPAC name of (Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid (CID 58637747) is (Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid.
What is the SMILES notation for (Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid?
The canonical SMILES for (Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid is C=CCC(NC(C)=O)C(=O)N[C@H](CC/C(C=C)=C/C)CC(=O)O.
What is the InChIKey of (Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid?
The InChIKey is GXDOGDYVJQDGGI-KTSHKMAVSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-8-15(18-12(4)20)17(23)19-14(11-16(21)22)10-9-13(6-2)7-3/h5-7,14-15H,1-2,8-11H2,3-4H3,(H,18,20)(H,19,23)(H,21,22)/b13-7+/t14-,15?/m1/s1.
What are the key properties of (Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid?
(Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid has a molecular weight of 322.41 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid is sourced from PubChem (CID 58637747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).