methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate

C20H34N4O4 — CID 21122343

IUPACmethyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C20H34N4O4/c1-4-5-6-7-8-9-10-11-18(25)23-15(2)19(26)24-17(20(27)28-3)12-16-13-21-14-22-16/h13-15,17H,4-12H2,1-3H3,(H,21,22)(H,23,25)(H,24,26)/t15-,17-/m0/s1
InChIKeyMJMCWQGJZURFBP-RDJZCZTQSA-N
MW394.52 g/mol
LogP2.26
Rot. Bonds14

About methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 21122343) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID21122343
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Namemethyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C20H34N4O4/c1-4-5-6-7-8-9-10-11-18(25)23-15(2)19(26)24-17(20(27)28-3)12-16-13-21-14-22-16/h13-15,17H,4-12H2,1-3H3,(H,21,22)(H,23,25)(H,24,26)/t15-,17-/m0/s1
InChIKeyMJMCWQGJZURFBP-RDJZCZTQSA-N
XLogP2.26
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175700107
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid
CID 44602579
methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate
CID 100929994
ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate
CID 174225790
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
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)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[(2-methylpropan-2-yl)oxyamino]-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 46879375
methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate
CID 132968908

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 21122343) is methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate is CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is MJMCWQGJZURFBP-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-4-5-6-7-8-9-10-11-18(25)23-15(2)19(26)24-17(20(27)28-3)12-16-13-21-14-22-16/h13-15,17H,4-12H2,1-3H3,(H,21,22)(H,23,25)(H,24,26)/t15-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 394.52 g/mol, XLogP of 2.26, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 21122343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).