ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate

C30H55N3O3 — CID 141343752

IUPACethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCC
InChIInChI=1S/C30H55N3O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(34)33-28(30(35)36-4-2)24-27-25-31-26-32-27/h25-26,28H,3-24H2,1-2H3,(H,31,32)(H,33,34)/t28-/m0/s1
InChIKeyRNSMTDWOROPXRJ-NDEPHWFRSA-N
MW505.79 g/mol
LogP7.82
Rot. Bonds25

About ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate

ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 141343752) has the molecular formula C30H55N3O3 and a molecular weight of 505.79 g/mol. Its IUPAC name is ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID141343752
Molecular FormulaC30H55N3O3
Molecular Weight505.79 g/mol
Exact Mass505.42
IUPAC Nameethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCC
InChIInChI=1S/C30H55N3O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(34)33-28(30(35)36-4-2)24-27-25-31-26-32-27/h25-26,28H,3-24H2,1-2H3,(H,31,32)(H,33,34)/t28-/m0/s1
InChIKeyRNSMTDWOROPXRJ-NDEPHWFRSA-N
XLogP7.82
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.79
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid
CID 44602579
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate
CID 174225790
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid
CID 44602703
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 21122343
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]undecanamide
CID 46879316
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate (CID 141343752) is ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is RNSMTDWOROPXRJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H55N3O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(34)33-28(30(35)36-4-2)24-27-25-31-26-32-27/h25-26,28H,3-24H2,1-2H3,(H,31,32)(H,33,34)/t28-/m0/s1.
What are the key properties of ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate?
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 505.79 g/mol, XLogP of 7.82, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 141343752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).