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

C21H29N3O4 — CID 3798249

IUPACbenzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCC(C)CC(N)c1nc(C(=O)NC(C(=O)OCc2ccccc2)C(C)C)co1
InChIInChI=1S/C21H29N3O4/c1-13(2)10-16(22)20-23-17(12-27-20)19(25)24-18(14(3)4)21(26)28-11-15-8-6-5-7-9-15/h5-9,12-14,16,18H,10-11,22H2,1-4H3,(H,24,25)
InChIKeyNCMNRPIBQURMMW-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.22
Rot. Bonds9

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

benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate (PubChem CID 3798249) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
PubChem CID3798249
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namebenzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCC(C)CC(N)c1nc(C(=O)NC(C(=O)OCc2ccccc2)C(C)C)co1
InChIInChI=1S/C21H29N3O4/c1-13(2)10-16(22)20-23-17(12-27-20)19(25)24-18(14(3)4)21(26)28-11-15-8-6-5-7-9-15/h5-9,12-14,16,18H,10-11,22H2,1-4H3,(H,24,25)
InChIKeyNCMNRPIBQURMMW-UHFFFAOYSA-N
XLogP3.22
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate
CID 3798181
2-(1-amino-3-methylbutyl)-N-benzhydryl-1,3-oxazole-4-carboxamide
CID 3821910
benzyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]propanoate
CID 5103806
benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
CID 3596071
2-(1-amino-2-phenylethyl)-N-(3-methylbutan-2-yl)-1,3-oxazole-4-carboxamide
CID 3869671
benzyl N-[3-[[2-(1-amino-2-methylpropyl)-1,3-oxazole-4-carbonyl]amino]propyl]carbamate
CID 3850448
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl N-[3-[[2-(1-aminopropyl)-1,3-oxazole-4-carbonyl]amino]propyl]carbamate
CID 3833643
2-(1-amino-3-methylbutyl)-N-(3-ethylphenyl)-1,3-oxazole-4-carboxamide
CID 3791845
2-(1-amino-3-methylbutyl)-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 3866540
2-(1-amino-2-methylpropyl)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-4-carboxamide
CID 3836314
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate (CID 3798249) is benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate is CC(C)CC(N)c1nc(C(=O)NC(C(=O)OCc2ccccc2)C(C)C)co1.
What is the InChIKey of benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
The InChIKey is NCMNRPIBQURMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13(2)10-16(22)20-23-17(12-27-20)19(25)24-18(14(3)4)21(26)28-11-15-8-6-5-7-9-15/h5-9,12-14,16,18H,10-11,22H2,1-4H3,(H,24,25).
What are the key properties of benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate?
benzyl 2-[[2-(1-amino-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate has a molecular weight of 387.48 g/mol, XLogP of 3.22, 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-3-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3798249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).