methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate

C25H30N2O4 — CID 69362281

IUPACmethyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1cccc(OCc2nc(-c3ccc(C)cc3)oc2C)c1)C(C)C
InChIInChI=1S/C25H30N2O4/c1-16(2)23(25(28)29-5)26-14-19-7-6-8-21(13-19)30-15-22-18(4)31-24(27-22)20-11-9-17(3)10-12-20/h6-13,16,23,26H,14-15H2,1-5H3/t23-/m0/s1
InChIKeyFBKQISDOLKIYCY-QHCPKHFHSA-N
MW422.53 g/mol
LogP4.82
Rot. Bonds9

About methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate

methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate (PubChem CID 69362281) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate
PubChem CID69362281
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namemethyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1cccc(OCc2nc(-c3ccc(C)cc3)oc2C)c1)C(C)C
InChIInChI=1S/C25H30N2O4/c1-16(2)23(25(28)29-5)26-14-19-7-6-8-21(13-19)30-15-22-18(4)31-24(27-22)20-11-9-17(3)10-12-20/h6-13,16,23,26H,14-15H2,1-5H3/t23-/m0/s1
InChIKeyFBKQISDOLKIYCY-QHCPKHFHSA-N
XLogP4.82
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate with MolForge

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Related Compounds

methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(methylsulfamoyl)amino]acetic acid
CID 91438051
[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanol
CID 11140977
N-[(3-fluorophenyl)methyl]-4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzamide
CID 20916684
4-[5-methyl-4-[(3-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzoic acid
CID 53213294
4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]-N-propan-2-ylbenzamide
CID 20916648
2-[(4-methylphenoxy)carbonyl-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 22087654
2-[dimethylsulfamoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]-3-methylsulfonylbutanoic acid
CID 69397990
4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]-N-propan-2-ylbenzamide
CID 20916591
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-one
CID 67695187
2-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980
3-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172963

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate (CID 69362281) is methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate is COC(=O)[C@@H](NCc1cccc(OCc2nc(-c3ccc(C)cc3)oc2C)c1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate?
The InChIKey is FBKQISDOLKIYCY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16(2)23(25(28)29-5)26-14-19-7-6-8-21(13-19)30-15-22-18(4)31-24(27-22)20-11-9-17(3)10-12-20/h6-13,16,23,26H,14-15H2,1-5H3/t23-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate?
methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate has a molecular weight of 422.53 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methylamino]butanoate is sourced from PubChem (CID 69362281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).