benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate

C24H27N3O4 — CID 3798181

IUPACbenzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1coc(C(N)Cc2ccccc2)n1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H27N3O4/c1-16(2)21(24(29)31-14-18-11-7-4-8-12-18)27-22(28)20-15-30-23(26-20)19(25)13-17-9-5-3-6-10-17/h3-12,15-16,19,21H,13-14,25H2,1-2H3,(H,27,28)
InChIKeyMSLZEMYRJNAPCE-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.41
Rot. Bonds9

About benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate

benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate (PubChem CID 3798181) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
PubChem CID3798181
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namebenzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1coc(C(N)Cc2ccccc2)n1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H27N3O4/c1-16(2)21(24(29)31-14-18-11-7-4-8-12-18)27-22(28)20-15-30-23(26-20)19(25)13-17-9-5-3-6-10-17/h3-12,15-16,19,21H,13-14,25H2,1-2H3,(H,27,28)
InChIKeyMSLZEMYRJNAPCE-UHFFFAOYSA-N
XLogP3.41
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
CID 3798249
2-(1-amino-2-phenylethyl)-N-(3-methylbutan-2-yl)-1,3-oxazole-4-carboxamide
CID 3869671
benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
CID 3596071
benzyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]propanoate
CID 5103806
2-(1-amino-2-phenylethyl)-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 5185231
benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 3689358
2-(1-amino-2-methylpropyl)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-4-carboxamide
CID 3836314
2-(1-amino-2-phenylethyl)-N-(4-ethylphenyl)-1,3-oxazole-4-carboxamide
CID 3426251
2-(1-amino-2-phenylethyl)-N-(2-methylsulfanylethyl)-1,3-oxazole-4-carboxamide
CID 3270325
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
CID 3541503
2-(1-amino-2-phenylethyl)-N-(4-tert-butylphenyl)-1,3-oxazole-4-carboxamide
CID 3844343

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate (CID 3798181) is benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate is CC(C)C(NC(=O)c1coc(C(N)Cc2ccccc2)n1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The InChIKey is MSLZEMYRJNAPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16(2)21(24(29)31-14-18-11-7-4-8-12-18)27-22(28)20-15-30-23(26-20)19(25)13-17-9-5-3-6-10-17/h3-12,15-16,19,21H,13-14,25H2,1-2H3,(H,27,28).
What are the key properties of benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate has a molecular weight of 421.50 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3798181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).