propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate

C19H33N3O3 — CID 139763965

IUPACpropyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCCC
InChIInChI=1S/C19H33N3O3/c1-3-5-6-7-8-9-10-11-18(23)22-17(19(24)25-12-4-2)13-16-14-20-15-21-16/h14-15,17H,3-13H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyKWRXRHVVLTWLTN-KRWDZBQOSA-N
MW351.49 g/mol
LogP3.53
Rot. Bonds14

About propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate

propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 139763965) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID139763965
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Namepropyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCCC
InChIInChI=1S/C19H33N3O3/c1-3-5-6-7-8-9-10-11-18(23)22-17(19(24)25-12-4-2)13-16-14-20-15-21-16/h14-15,17H,3-13H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyKWRXRHVVLTWLTN-KRWDZBQOSA-N
XLogP3.53
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid
CID 44602579
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
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
ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate
CID 174225790
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
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
(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

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate (CID 139763965) is propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate is CCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCCC.
What is the InChIKey of propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is KWRXRHVVLTWLTN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-3-5-6-7-8-9-10-11-18(23)22-17(19(24)25-12-4-2)13-16-14-20-15-21-16/h14-15,17H,3-13H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1.
What are the key properties of propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate?
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 351.49 g/mol, XLogP of 3.53, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 139763965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).