(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C23H37N3O3 — CID 171116841

IUPAC(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C23H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(27)26-21(23(28)29)17-20-18-24-19-25-20/h5-6,8-9,18-19,21H,2-4,7,10-17H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b6-5-,9-8-/t21-/m0/s1
InChIKeyKAJFIPXXQWNCSG-RSLWNJDNSA-N
MW403.57 g/mol
LogP4.95
Rot. Bonds17

About (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 171116841) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID171116841
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Name(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C23H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(27)26-21(23(28)29)17-20-18-24-19-25-20/h5-6,8-9,18-19,21H,2-4,7,10-17H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b6-5-,9-8-/t21-/m0/s1
InChIKeyKAJFIPXXQWNCSG-RSLWNJDNSA-N
XLogP4.95
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 171776534
(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116846
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109
(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12,15-trienoylamino)propanoic acid
CID 171776522
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide
CID 70937582
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 175700106
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 175723616

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 171116841) is (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is KAJFIPXXQWNCSG-RSLWNJDNSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(27)26-21(23(28)29)17-20-18-24-19-25-20/h5-6,8-9,18-19,21H,2-4,7,10-17H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b6-5-,9-8-/t21-/m0/s1.
What are the key properties of (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 403.57 g/mol, XLogP of 4.95, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 171116841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).