(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C21H36N4O4 — CID 175700107

IUPAC(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C21H36N4O4/c1-3-4-5-6-7-8-9-10-11-12-19(26)24-16(2)20(27)25-18(21(28)29)13-17-14-22-15-23-17/h14-16,18H,3-13H2,1-2H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t16-,18-/m0/s1
InChIKeyUQMFMAQORSQDCO-WMZOPIPTSA-N
MW408.54 g/mol
LogP2.95
Rot. Bonds16

About (2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 175700107) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID175700107
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C21H36N4O4/c1-3-4-5-6-7-8-9-10-11-12-19(26)24-16(2)20(27)25-18(21(28)29)13-17-14-22-15-23-17/h14-16,18H,3-13H2,1-2H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t16-,18-/m0/s1
InChIKeyUQMFMAQORSQDCO-WMZOPIPTSA-N
XLogP2.95
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid 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

(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 21122343
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116846
(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
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-dienoylamino)propanoic acid
CID 171776534
(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
(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 46879273
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 175700107) is (2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is UQMFMAQORSQDCO-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-3-4-5-6-7-8-9-10-11-12-19(26)24-16(2)20(27)25-18(21(28)29)13-17-14-22-15-23-17/h14-16,18H,3-13H2,1-2H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t16-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 408.54 g/mol, XLogP of 2.95, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 175700107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).