ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid

C23H41N3O6 — CID 44602579

IUPACethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCC
InChIInChI=1S/C20H35N3O3.C3H6O3/c1-3-5-6-7-8-9-10-11-12-13-19(24)23-18(20(25)26-4-2)14-17-15-21-16-22-17;1-2(4)3(5)6/h15-16,18H,3-14H2,1-2H3,(H,21,22)(H,23,24);2,4H,1H3,(H,5,6)/t18-;/m0./s1
InChIKeyGRYRZWVXKWSVRI-FERBBOLQSA-N
MW455.60 g/mol
LogP3.37
Rot. Bonds16

About ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid

ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid (PubChem CID 44602579) has the molecular formula C23H41N3O6 and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid.

Molecular Properties

Compound Nameethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid
PubChem CID44602579
Molecular FormulaC23H41N3O6
Molecular Weight455.60 g/mol
Exact Mass455.30
IUPAC Nameethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCC
InChIInChI=1S/C20H35N3O3.C3H6O3/c1-3-5-6-7-8-9-10-11-12-13-19(24)23-18(20(25)26-4-2)14-17-15-21-16-22-17;1-2(4)3(5)6/h15-16,18H,3-14H2,1-2H3,(H,21,22)(H,23,24);2,4H,1H3,(H,5,6)/t18-;/m0./s1
InChIKeyGRYRZWVXKWSVRI-FERBBOLQSA-N
XLogP3.37
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate
CID 174225790
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
(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
methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 21122343
(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175700107

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid?
The IUPAC name of ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid (CID 44602579) is ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid.
What is the SMILES notation for ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid?
The canonical SMILES for ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid is CC(O)C(=O)O.CCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid?
The InChIKey is GRYRZWVXKWSVRI-FERBBOLQSA-N. The full InChI is InChI=1S/C20H35N3O3.C3H6O3/c1-3-5-6-7-8-9-10-11-12-13-19(24)23-18(20(25)26-4-2)14-17-15-21-16-22-17;1-2(4)3(5)6/h15-16,18H,3-14H2,1-2H3,(H,21,22)(H,23,24);2,4H,1H3,(H,5,6)/t18-;/m0./s1.
What are the key properties of ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid?
ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid has a molecular weight of 455.60 g/mol, XLogP of 3.37, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid is sourced from PubChem (CID 44602579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).