2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate

C24H27N3O3 — CID 134154971

IUPAC2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate
SMILESCc1ccccc1-c1ccc(C(=O)N[C@@H](Cn2ccnc2)C(=O)OCC(C)C)cc1
InChIInChI=1S/C24H27N3O3/c1-17(2)15-30-24(29)22(14-27-13-12-25-16-27)26-23(28)20-10-8-19(9-11-20)21-7-5-4-6-18(21)3/h4-13,16-17,22H,14-15H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKeySSCMGVJWFWWDLI-QFIPXVFZSA-N
MW405.50 g/mol
LogP3.86
Rot. Bonds8

About 2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate

2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate (PubChem CID 134154971) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate
PubChem CID134154971
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate
SMILESCc1ccccc1-c1ccc(C(=O)N[C@@H](Cn2ccnc2)C(=O)OCC(C)C)cc1
InChIInChI=1S/C24H27N3O3/c1-17(2)15-30-24(29)22(14-27-13-12-25-16-27)26-23(28)20-10-8-19(9-11-20)21-7-5-4-6-18(21)3/h4-13,16-17,22H,14-15H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKeySSCMGVJWFWWDLI-QFIPXVFZSA-N
XLogP3.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-imidazol-1-yl-2-[(4-phenylbenzoyl)amino]propanoate
CID 134136445
propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134145234
2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 175039193
N-[(2S)-1-imidazol-1-yl-4-methylpentan-2-yl]-4-phenylbenzamide
CID 155511960
N-[(2S,3S)-1-imidazol-1-yl-3-methylpentan-2-yl]-3-methyl-4-phenylbenzamide
CID 155518982
propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134152409
2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate
CID 134133123
ethane;N-(2-imidazol-1-yl-1-phenylethyl)-4-phenylbenzamide
CID 161441611
2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175043564
2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate
CID 155543579
2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate
CID 175046914
ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 175041299

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate?
The IUPAC name of 2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate (CID 134154971) is 2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate?
The canonical SMILES for 2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate is Cc1ccccc1-c1ccc(C(=O)N[C@@H](Cn2ccnc2)C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate?
The InChIKey is SSCMGVJWFWWDLI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17(2)15-30-24(29)22(14-27-13-12-25-16-27)26-23(28)20-10-8-19(9-11-20)21-7-5-4-6-18(21)3/h4-13,16-17,22H,14-15H2,1-3H3,(H,26,28)/t22-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate?
2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate has a molecular weight of 405.50 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate is sourced from PubChem (CID 134154971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).