5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid

C17H28N4O4 — CID 90422441

IUPAC5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid
SMILESCCCCCCCC(=O)NC(C(=O)O)C(C(=O)C(C)N)c1cnc[nH]1
InChIInChI=1S/C17H28N4O4/c1-3-4-5-6-7-8-13(22)21-15(17(24)25)14(16(23)11(2)18)12-9-19-10-20-12/h9-11,14-15H,3-8,18H2,1-2H3,(H,19,20)(H,21,22)(H,24,25)
InChIKeyKCBWNGBVWCZQAC-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.34
Rot. Bonds12

About 5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid

5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid (PubChem CID 90422441) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid.

Molecular Properties

Compound Name5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid
PubChem CID90422441
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid
SMILESCCCCCCCC(=O)NC(C(=O)O)C(C(=O)C(C)N)c1cnc[nH]1
InChIInChI=1S/C17H28N4O4/c1-3-4-5-6-7-8-13(22)21-15(17(24)25)14(16(23)11(2)18)12-9-19-10-20-12/h9-11,14-15H,3-8,18H2,1-2H3,(H,19,20)(H,21,22)(H,24,25)
InChIKeyKCBWNGBVWCZQAC-UHFFFAOYSA-N
XLogP1.34
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,5-diamino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
CID 69387162
(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 (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid
CID 44602579
(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
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid?
The IUPAC name of 5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid (CID 90422441) is 5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid.
What is the SMILES notation for 5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid?
The canonical SMILES for 5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid is CCCCCCCC(=O)NC(C(=O)O)C(C(=O)C(C)N)c1cnc[nH]1.
What is the InChIKey of 5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid?
The InChIKey is KCBWNGBVWCZQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-3-4-5-6-7-8-13(22)21-15(17(24)25)14(16(23)11(2)18)12-9-19-10-20-12/h9-11,14-15H,3-8,18H2,1-2H3,(H,19,20)(H,21,22)(H,24,25).
What are the key properties of 5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid?
5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid has a molecular weight of 352.44 g/mol, XLogP of 1.34, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1H-imidazol-5-yl)-2-(octanoylamino)-4-oxohexanoic acid is sourced from PubChem (CID 90422441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).