methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate

C18H23N3O4 — CID 3541503

IUPACmethyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCCCC(N)c1nc(C(=O)NC(Cc2ccccc2)C(=O)OC)co1
InChIInChI=1S/C18H23N3O4/c1-3-7-13(19)17-21-15(11-25-17)16(22)20-14(18(23)24-2)10-12-8-5-4-6-9-12/h4-6,8-9,11,13-14H,3,7,10,19H2,1-2H3,(H,20,22)
InChIKeyJYGVINBOIUPVLK-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.99
Rot. Bonds8

About methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 3541503) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID3541503
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCCCC(N)c1nc(C(=O)NC(Cc2ccccc2)C(=O)OC)co1
InChIInChI=1S/C18H23N3O4/c1-3-7-13(19)17-21-15(11-25-17)16(22)20-14(18(23)24-2)10-12-8-5-4-6-9-12/h4-6,8-9,11,13-14H,3,7,10,19H2,1-2H3,(H,20,22)
InChIKeyJYGVINBOIUPVLK-UHFFFAOYSA-N
XLogP1.99
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-phenyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoate
CID 139229794
benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
CID 3596071
methyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(4-chlorophenyl)propanoate
CID 5158045
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
benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
CID 3798181
2-(1-amino-2-phenylethyl)-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 5185231
2-(1-aminopentyl)-N-(3-phenylpropyl)-1,3-oxazole-4-carboxamide
CID 3665798
methyl 3-phenyl-2-[(2-pyrrolidin-2-yl-1,3-oxazole-4-carbonyl)amino]propanoate
CID 3704822
2-(1-amino-2-phenylethyl)-N-(4-ethylphenyl)-1,3-oxazole-4-carboxamide
CID 3426251
2-(1-aminobutyl)-N-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 3795383
2-(1-aminobutyl)-N-[(2-chlorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3829499

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate (CID 3541503) is methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate is CCCC(N)c1nc(C(=O)NC(Cc2ccccc2)C(=O)OC)co1.
What is the InChIKey of methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is JYGVINBOIUPVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-7-13(19)17-21-15(11-25-17)16(22)20-14(18(23)24-2)10-12-8-5-4-6-9-12/h4-6,8-9,11,13-14H,3,7,10,19H2,1-2H3,(H,20,22).
What are the key properties of methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 345.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3541503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).