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

C14H22N4O5 — CID 2757207

IUPAC1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid
SMILESCn1cc(NC(=O)CCCNC(=O)OC(C)(C)C)nc1C(=O)O
InChIInChI=1S/C14H22N4O5/c1-14(2,3)23-13(22)15-7-5-6-10(19)16-9-8-18(4)11(17-9)12(20)21/h8H,5-7H2,1-4H3,(H,15,22)(H,16,19)(H,20,21)
InChIKeyAXQWXPYKXIICHC-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.36
Rot. Bonds6

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

1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid (PubChem CID 2757207) has the molecular formula C14H22N4O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid
PubChem CID2757207
Molecular FormulaC14H22N4O5
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Name1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid
SMILESCn1cc(NC(=O)CCCNC(=O)OC(C)(C)C)nc1C(=O)O
InChIInChI=1S/C14H22N4O5/c1-14(2,3)23-13(22)15-7-5-6-10(19)16-9-8-18(4)11(17-9)12(20)21/h8H,5-7H2,1-4H3,(H,15,22)(H,16,19)(H,20,21)
InChIKeyAXQWXPYKXIICHC-UHFFFAOYSA-N
XLogP1.36
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.36
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

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
4-[3-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoylamino]-1-(2,2,2-trifluoroethyl)imidazole-2-carboxylic acid
CID 176386086
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-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]carbamate
CID 60445478
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
5-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-imidazole-2-carboxylic acid
CID 146049399
4-(3-Tert-butoxycarbonylaminopropionylamino)-1-methyl-1h-imidazole-2-carboxylic acid
CID 2757232
4-[(4-Boc-amino-1-methyl-1h-imidazole-2-carbonyl)amino]-1-methyl-1h-imidazole-2-carboxylic acid
CID 2761196

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid (CID 2757207) is 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid is Cn1cc(NC(=O)CCCNC(=O)OC(C)(C)C)nc1C(=O)O.
What is the InChIKey of 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid?
The InChIKey is AXQWXPYKXIICHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O5/c1-14(2,3)23-13(22)15-7-5-6-10(19)16-9-8-18(4)11(17-9)12(20)21/h8H,5-7H2,1-4H3,(H,15,22)(H,16,19)(H,20,21).
What are the key properties of 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid?
1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]imidazole-2-carboxylic acid is sourced from PubChem (CID 2757207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).