(Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid

C16H24N2O4 — CID 58637814

IUPAC(Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid
SMILESC=CCC(NC(C)=O)C(=O)N[C@@H](CC(=O)O)C/C(C=C)=C/C
InChIInChI=1S/C16H24N2O4/c1-5-8-14(17-11(4)19)16(22)18-13(10-15(20)21)9-12(6-2)7-3/h5-7,13-14H,1-2,8-10H2,3-4H3,(H,17,19)(H,18,22)(H,20,21)/b12-7+/t13-,14?/m1/s1
InChIKeyWFXPCAGSMZKMGW-VHLPILKOSA-N
MW308.38 g/mol
LogP1.55
Rot. Bonds10

About (Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid

(Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid (PubChem CID 58637814) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid.

Molecular Properties

Compound Name(Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid
PubChem CID58637814
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid
SMILESC=CCC(NC(C)=O)C(=O)N[C@@H](CC(=O)O)C/C(C=C)=C/C
InChIInChI=1S/C16H24N2O4/c1-5-8-14(17-11(4)19)16(22)18-13(10-15(20)21)9-12(6-2)7-3/h5-7,13-14H,1-2,8-10H2,3-4H3,(H,17,19)(H,18,22)(H,20,21)/b12-7+/t13-,14?/m1/s1
InChIKeyWFXPCAGSMZKMGW-VHLPILKOSA-N
XLogP1.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.55
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'}

Analyze (Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid
CID 170060508
3-Amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid
CID 22027049
(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid
CID 22789795
(Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid
CID 58637747
(3S)-3-(2-acetamidopent-4-enoylamino)-5-methylhexanoic acid
CID 58637760
(3R)-3-(2-acetamidopent-4-enoylamino)pentanoic acid
CID 58637774
(3R)-3-(2-acetamidopent-4-enoylamino)-5-cyclopenta-1,4-dien-1-ylpentanoic acid
CID 68332864
(2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid
CID 70397893
(2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid
CID 70822928
6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid
CID 88908973
2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-4-methylpentanoic acid
CID 90136974
2-[[3-[(1S)-cyclohexa-2,4-dien-1-yl]-2-(propanoylamino)propanoyl]amino]-3-methylpentanoic acid
CID 90136976

Frequently Asked Questions

What is the IUPAC name of (Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid?
The IUPAC name of (Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid (CID 58637814) is (Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid.
What is the SMILES notation for (Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid?
The canonical SMILES for (Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid is C=CCC(NC(C)=O)C(=O)N[C@@H](CC(=O)O)C/C(C=C)=C/C.
What is the InChIKey of (Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid?
The InChIKey is WFXPCAGSMZKMGW-VHLPILKOSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-5-8-14(17-11(4)19)16(22)18-13(10-15(20)21)9-12(6-2)7-3/h5-7,13-14H,1-2,8-10H2,3-4H3,(H,17,19)(H,18,22)(H,20,21)/b12-7+/t13-,14?/m1/s1.
What are the key properties of (Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid?
(Z,3R)-3-(2-acetamidopent-4-enoylamino)-5-ethenylhept-5-enoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.55, 10 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)-5-ethenylhept-5-enoic acid is sourced from PubChem (CID 58637814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).