(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid

C31H57N3O3 — CID 171116857

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C31H57N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(35)34-29(31(36)37)25-28-26-32-27-33-28/h26-27,29H,2-25H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t29-/m0/s1
InChIKeyFJSCDOJWJQXBOQ-LJAQVGFWSA-N
MW519.82 g/mol
LogP8.51
Rot. Bonds27

About (2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid (PubChem CID 171116857) has the molecular formula C31H57N3O3 and a molecular weight of 519.82 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
PubChem CID171116857
Molecular FormulaC31H57N3O3
Molecular Weight519.82 g/mol
Exact Mass519.44
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C31H57N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(35)34-29(31(36)37)25-28-26-32-27-33-28/h26-27,29H,2-25H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t29-/m0/s1
InChIKeyFJSCDOJWJQXBOQ-LJAQVGFWSA-N
XLogP8.51
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.82
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(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
(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-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175700107
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116841
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid (CID 171116857) is (2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid?
The InChIKey is FJSCDOJWJQXBOQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H57N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(35)34-29(31(36)37)25-28-26-32-27-33-28/h26-27,29H,2-25H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid has a molecular weight of 519.82 g/mol, XLogP of 8.51, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid is sourced from PubChem (CID 171116857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).