tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate

C25H29N3O4 — CID 122384106

IUPACtert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate
SMILESCOc1ccc(N[C@H](C(=O)OC(C)(C)C)[C@@H](C(=O)c2nccn2C)c2ccccc2)cc1
InChIInChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)21(27-18-11-13-19(31-5)14-12-18)20(17-9-7-6-8-10-17)22(29)23-26-15-16-28(23)4/h6-16,20-21,27H,1-5H3/t20-,21-/m0/s1
InChIKeySFVJBOABBPQLEK-SFTDATJTSA-N
MW435.52 g/mol
LogP4.22
Rot. Bonds8

About tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate

tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate (PubChem CID 122384106) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate
PubChem CID122384106
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nametert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate
SMILESCOc1ccc(N[C@H](C(=O)OC(C)(C)C)[C@@H](C(=O)c2nccn2C)c2ccccc2)cc1
InChIInChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)21(27-18-11-13-19(31-5)14-12-18)20(17-9-7-6-8-10-17)22(29)23-26-15-16-28(23)4/h6-16,20-21,27H,1-5H3/t20-,21-/m0/s1
InChIKeySFVJBOABBPQLEK-SFTDATJTSA-N
XLogP4.22
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(1-methylimidazol-2-yl)-2-phenylpentan-1-one
CID 113218827
tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 101379387
tert-butyl (2R)-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 102495994
N-[2-(4-methoxyphenyl)propan-2-yl]-1-methylimidazole-2-carboxamide
CID 110467375
tert-butyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-(4-methoxyanilino)butanoate
CID 15380986
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
4-methoxy-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 17427516
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one
CID 122382823
2-methoxy-1-(1-methylimidazol-2-yl)propan-1-one
CID 79616410
2-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]-N,2-diphenylacetamide
CID 55911891

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate?
The IUPAC name of tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate (CID 122384106) is tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate is COc1ccc(N[C@H](C(=O)OC(C)(C)C)[C@@H](C(=O)c2nccn2C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate?
The InChIKey is SFVJBOABBPQLEK-SFTDATJTSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(2,3)32-24(30)21(27-18-11-13-19(31-5)14-12-18)20(17-9-7-6-8-10-17)22(29)23-26-15-16-28(23)4/h6-16,20-21,27H,1-5H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate?
tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate has a molecular weight of 435.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-(4-methoxyanilino)-4-(1-methylimidazol-2-yl)-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 122384106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).