benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate

C22H23N3O5 — CID 3596071

IUPACbenzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESNC(CO)c1nc(C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)co1
InChIInChI=1S/C22H23N3O5/c23-17(12-26)21-25-19(14-29-21)20(27)24-18(11-15-7-3-1-4-8-15)22(28)30-13-16-9-5-2-6-10-16/h1-10,14,17-18,26H,11-13,23H2,(H,24,27)
InChIKeyGKMKLFOUMZESEC-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.75
Rot. Bonds9

About benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate

benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 3596071) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID3596071
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namebenzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESNC(CO)c1nc(C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)co1
InChIInChI=1S/C22H23N3O5/c23-17(12-26)21-25-19(14-29-21)20(27)24-18(11-15-7-3-1-4-8-15)22(28)30-13-16-9-5-2-6-10-16/h1-10,14,17-18,26H,11-13,23H2,(H,24,27)
InChIKeyGKMKLFOUMZESEC-UHFFFAOYSA-N
XLogP1.75
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
CID 3798181
methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
CID 3541503
benzyl 2-[[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 3689358
benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
CID 3798249
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-(3-methylbutan-2-yl)-1,3-oxazole-4-carboxamide
CID 3869671
methyl 3-phenyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoate
CID 139229794
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
2-(1-amino-2-phenylethyl)-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 5185231
benzyl N-[3-[[2-(1-aminopropyl)-1,3-oxazole-4-carbonyl]amino]propyl]carbamate
CID 3833643
2-(1-amino-2-phenylethyl)-N-(4-phenylbutyl)-1,3-oxazole-4-carboxamide
CID 3798183
2-(1-amino-2-phenylethyl)-N-(4-bromophenyl)-1,3-oxazole-4-carboxamide
CID 3682218

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate (CID 3596071) is benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate is NC(CO)c1nc(C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)co1.
What is the InChIKey of benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is GKMKLFOUMZESEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c23-17(12-26)21-25-19(14-29-21)20(27)24-18(11-15-7-3-1-4-8-15)22(28)30-13-16-9-5-2-6-10-16/h1-10,14,17-18,26H,11-13,23H2,(H,24,27).
What are the key properties of benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate?
benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 409.44 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3596071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).