4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C12H18ClN3O4 — CID 58509322

IUPAC4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCn1ccnc1Cl)C(=O)O
InChIInChI=1S/C12H18ClN3O4/c1-12(2,3)20-11(19)15-8(9(17)18)4-6-16-7-5-14-10(16)13/h5,7-8H,4,6H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyPYWROVPTGUCZMZ-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.90
Rot. Bonds5

About 4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 58509322) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID58509322
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC Name4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCn1ccnc1Cl)C(=O)O
InChIInChI=1S/C12H18ClN3O4/c1-12(2,3)20-11(19)15-8(9(17)18)4-6-16-7-5-14-10(16)13/h5,7-8H,4,6H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyPYWROVPTGUCZMZ-UHFFFAOYSA-N
XLogP1.90
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(((tert-butoxy)carbonyl)amino)-3-(1-methyl-1H-imidazol-2-yl)propanoic acid
CID 64142925
N-[N-(t-butoxycarbonyl)alanyl]imidazole
CID 11528833
2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid
CID 125165974
3-(3-(1-Carboxy-2-methylpropylamino)-3-oxopropyl)-1-methyl-1h-imidazol-3-ium bromide
CID 129832716
Boc-3-(3-(1-carboxy-2-methylpropylamino)-3-oxopropyl)-1-methyl-1h-imidazol-3-ium bromide
CID 129832738
3-(1-methyl-1H-imidazol-2-yl)-2-(2,2,2-trifluoroacetamido)propanoic acid
CID 165917956
4-(4-Tert-butoxycarbonylaminobutyrylamino)-1-methyl-1h-imidazole-2-carboxylic acid
CID 2757207
N-(tert-butoxycarbonyl)-3-imidazol-1-yl-L-alanine
CID 10015220
ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 10692932
tert-butyl N-(1-imidazol-1-yl-1-oxopropan-2-yl)carbamate
CID 14061188
2-[(2-Imidazol-1-ylacetyl)amino]-3-methylbutanoic acid
CID 18917919
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-2-yl]propanoic acid
CID 20235061

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 58509322) is 4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CCn1ccnc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is PYWROVPTGUCZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4/c1-12(2,3)20-11(19)15-8(9(17)18)4-6-16-7-5-14-10(16)13/h5,7-8H,4,6H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 303.75 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 58509322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).