1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid

C19H25N3O4 — CID 101190216

IUPAC1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1C
InChIInChI=1S/C19H25N3O4/c1-12-15(17(23)24)21-16(22(12)5)14(11-13-9-7-6-8-10-13)20-18(25)26-19(2,3)4/h6-10,14H,11H2,1-5H3,(H,20,25)(H,23,24)/t14-/m0/s1
InChIKeyHIIRQCMEWXCSIH-AWEZNQCLSA-N
MW359.43 g/mol
LogP3.24
Rot. Bonds5

About 1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid

1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid (PubChem CID 101190216) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid
PubChem CID101190216
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1C
InChIInChI=1S/C19H25N3O4/c1-12-15(17(23)24)21-16(22(12)5)14(11-13-9-7-6-8-10-13)20-18(25)26-19(2,3)4/h6-10,14H,11H2,1-5H3,(H,20,25)(H,23,24)/t14-/m0/s1
InChIKeyHIIRQCMEWXCSIH-AWEZNQCLSA-N
XLogP3.24
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate
CID 91758250
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
CID 91758148
tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate
CID 77201543
tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate
CID 145032537
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[(1S)-2-phenyl-1-(2-phenylpyrimidin-4-yl)ethyl]carbamate
CID 101394448
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 666348
tert-butyl N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamate
CID 74510096
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-[1-(2-phenylethyl)tetrazol-5-yl]ethyl]carbamate
CID 54448135

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid (CID 101190216) is 1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid is Cc1c(C(=O)O)nc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1C.
What is the InChIKey of 1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid?
The InChIKey is HIIRQCMEWXCSIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-12-15(17(23)24)21-16(22(12)5)14(11-13-9-7-6-8-10-13)20-18(25)26-19(2,3)4/h6-10,14H,11H2,1-5H3,(H,20,25)(H,23,24)/t14-/m0/s1.
What are the key properties of 1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid?
1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 101190216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).