2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid

C17H27N3O5 — CID 71344211

IUPAC2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid
SMILESCCCCCC1OC(O)CC1n1cnc(CC(NC(C)=O)C(=O)O)c1
InChIInChI=1S/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyINPAKWNFLOQYEI-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.24
Rot. Bonds9

About 2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid

2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid (PubChem CID 71344211) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid
PubChem CID71344211
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid
SMILESCCCCCC1OC(O)CC1n1cnc(CC(NC(C)=O)C(=O)O)c1
InChIInChI=1S/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyINPAKWNFLOQYEI-UHFFFAOYSA-N
XLogP1.24
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-[(2S,3R,5S)-5-hydroxy-2-pentyloxolan-3-yl]sulfanylpropanoic acid
CID 124929285
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916
2-acetamido-3-(1,3-thiazol-4-yl)propanoic acid
CID 15018091
2-acetamidotetracosanoic acid
CID 13224380
trimethylsilyl 2-acetamido-3-(1-trimethylsilylimidazol-4-yl)propanoate
CID 530214
(2R)-3-(1-methylimidazol-4-yl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 166310406
(Z)-7-[(1R,2R)-3-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 163735411
5-hexyl-4-methyloxolan-2-ol
CID 14120381
(2S)-3-(1-aminoimidazol-4-yl)-2-(methylamino)propanoic acid
CID 90775486
2-acetamido-3-(2-butoxyphenyl)propanoic acid
CID 54846912
2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid
CID 68621436
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid
CID 155291755

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid?
The IUPAC name of 2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid (CID 71344211) is 2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid is CCCCCC1OC(O)CC1n1cnc(CC(NC(C)=O)C(=O)O)c1.
What is the InChIKey of 2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid?
The InChIKey is INPAKWNFLOQYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid?
2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[1-(5-hydroxy-2-pentyloxolan-3-yl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 71344211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).