1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid

C15H24N4O3 — CID 22606527

IUPAC1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCC(CNC(C)=O)CN1CC(c2ncc[nH]2)CC1C(=O)O
InChIInChI=1S/C15H24N4O3/c1-3-11(7-18-10(2)20)8-19-9-12(6-13(19)15(21)22)14-16-4-5-17-14/h4-5,11-13H,3,6-9H2,1-2H3,(H,16,17)(H,18,20)(H,21,22)
InChIKeyYYXNQCWMSJOBMT-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.81
Rot. Bonds7

About 1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid

1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 22606527) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID22606527
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCC(CNC(C)=O)CN1CC(c2ncc[nH]2)CC1C(=O)O
InChIInChI=1S/C15H24N4O3/c1-3-11(7-18-10(2)20)8-19-9-12(6-13(19)15(21)22)14-16-4-5-17-14/h4-5,11-13H,3,6-9H2,1-2H3,(H,16,17)(H,18,20)(H,21,22)
InChIKeyYYXNQCWMSJOBMT-UHFFFAOYSA-N
XLogP0.81
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
CID 5329294
US9144538, Glutamylamidoethyl
CID 90332294
(R)-2-Amino-5-[N''-(1H-imidazol-2-ylmethyl)-guanidino]-pentanoic acid
CID 44331525
(2R)-2-amino-5-[[amino-[2-(1H-imidazol-2-yl)ethylamino]methylidene]amino]pentanoic acid
CID 44331546
(2S,4S)-4-[(2,2-dimethylpropanoyl)amino]-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide
CID 56718025
(2S)-2-[[(1S)-1-carboxy-2-(1H-imidazole-2-carbonylamino)ethyl]carbamoylamino]-4-methylpentanoic acid
CID 141756080
8-[(2-methyl-1H-imidazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72840877
2-Acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72885967
8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72895151
Methyl N-((1S)-1-{[(2S)-2-(1H-imidazol-2-YL)tetrahydro-1H-pyrrol-1-YL]carbonyl}-2-methylpropyl)carbamate
CID 89887614
(4S)-4-amino-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-L-proline
CID 70748216
1-(2,2-dimethylpropyl)-3-[3-(1H-imidazol-2-yl)pyrrolidin-1-yl]piperidin-2-one
CID 126824246

Frequently Asked Questions

What is the IUPAC name of 1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid (CID 22606527) is 1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid is CCC(CNC(C)=O)CN1CC(c2ncc[nH]2)CC1C(=O)O.
What is the InChIKey of 1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is YYXNQCWMSJOBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-3-11(7-18-10(2)20)8-19-9-12(6-13(19)15(21)22)14-16-4-5-17-14/h4-5,11-13H,3,6-9H2,1-2H3,(H,16,17)(H,18,20)(H,21,22).
What are the key properties of 1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid?
1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22606527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).