2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid

C18H31N3O3 — CID 143369029

IUPAC2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid
SMILESCCCCCCCCCCCC(=O)c1ncc(CC(N)C(=O)O)[nH]1
InChIInChI=1S/C18H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-16(22)17-20-13-14(21-17)12-15(19)18(23)24/h13,15H,2-12,19H2,1H3,(H,20,21)(H,23,24)
InChIKeyYMTRKMOLEIRWTR-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.47
Rot. Bonds14

About 2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid

2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid (PubChem CID 143369029) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid
PubChem CID143369029
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid
SMILESCCCCCCCCCCCC(=O)c1ncc(CC(N)C(=O)O)[nH]1
InChIInChI=1S/C18H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-16(22)17-20-13-14(21-17)12-15(19)18(23)24/h13,15H,2-12,19H2,1H3,(H,20,21)(H,23,24)
InChIKeyYMTRKMOLEIRWTR-UHFFFAOYSA-N
XLogP3.47
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-1H-imidazol-2-yl)hexan-1-one
CID 174269725
2-amino-3-(2-methyl-1H-imidazol-5-yl)propanoic acid;hydrochloride
CID 168922751
(2S)-2-amino-3-[2-[(3S)-3-amino-3-(4-methoxyphenyl)propanoyl]-1H-imidazol-5-yl]propanoic acid
CID 140539812
CID 137098625
CID 137098625
5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87432823
2-amino-3-[2-(3-amino-2-hydroxy-4-phenylbutanoyl)-1H-imidazol-5-yl]propanoic acid
CID 140539810
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
2-amino-3-(1H-imidazol-5-yl)propanoic acid;butanamide
CID 174912123
2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid
CID 173388857
N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]icosanamide
CID 139763969
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid (CID 143369029) is 2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid is CCCCCCCCCCCC(=O)c1ncc(CC(N)C(=O)O)[nH]1.
What is the InChIKey of 2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid?
The InChIKey is YMTRKMOLEIRWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-16(22)17-20-13-14(21-17)12-15(19)18(23)24/h13,15H,2-12,19H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid?
2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid has a molecular weight of 337.46 g/mol, XLogP of 3.47, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 143369029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).