1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid

C13H20N4O5 — CID 2757232

IUPAC1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid
SMILESCn1cc(NC(=O)CCNC(=O)OC(C)(C)C)nc1C(=O)O
InChIInChI=1S/C13H20N4O5/c1-13(2,3)22-12(21)14-6-5-9(18)15-8-7-17(4)10(16-8)11(19)20/h7H,5-6H2,1-4H3,(H,14,21)(H,15,18)(H,19,20)
InChIKeyMGYNKSFQJAIIPH-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.97
Rot. Bonds5

About 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid

1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid (PubChem CID 2757232) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid
PubChem CID2757232
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid
SMILESCn1cc(NC(=O)CCNC(=O)OC(C)(C)C)nc1C(=O)O
InChIInChI=1S/C13H20N4O5/c1-13(2,3)22-12(21)14-6-5-9(18)15-8-7-17(4)10(16-8)11(19)20/h7H,5-6H2,1-4H3,(H,14,21)(H,15,18)(H,19,20)
InChIKeyMGYNKSFQJAIIPH-UHFFFAOYSA-N
XLogP0.97
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(((1,1-Dimethylethoxy)carbonyl)amino)-1-methyl-1H-imidazole-2-carboxylic acid
CID 2757226
2-(((tert-butoxy)carbonyl)amino)-3-(1-methyl-1H-imidazol-2-yl)propanoic acid
CID 64142925
sodium 5-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-imidazole-2-carboxylate
CID 146049398
N-[N-(t-butoxycarbonyl)alanyl]imidazole
CID 11528833
4-[3-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1-(2,2,2-trifluoroethyl)imidazole-2-carboxylic acid
CID 176386086
Boc-3-(3-(1-carboxy-2-methylpropylamino)-3-oxopropyl)-1-methyl-1h-imidazol-3-ium bromide
CID 129832738
tert-butyl N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]carbamate
CID 38343210
tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate
CID 49026287
tert-butyl N-[3-oxo-3-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propyl]carbamate
CID 49026714
tert-butyl N-[(2R)-1-oxo-1-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate
CID 95592915
tert-butyl N-[(2R)-1-oxo-1-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate
CID 95592916
tert-butyl N-[(2S)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate
CID 133690836

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid (CID 2757232) is 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid is Cn1cc(NC(=O)CCNC(=O)OC(C)(C)C)nc1C(=O)O.
What is the InChIKey of 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid?
The InChIKey is MGYNKSFQJAIIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-13(2,3)22-12(21)14-6-5-9(18)15-8-7-17(4)10(16-8)11(19)20/h7H,5-6H2,1-4H3,(H,14,21)(H,15,18)(H,19,20).
What are the key properties of 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid?
1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carboxylic acid is sourced from PubChem (CID 2757232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).