[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C25H33NO5 — CID 22899013

IUPAC[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1ccc(COc2ccc(COC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C25H33NO5/c1-17(2)22(26-24(28)31-25(4,5)6)23(27)30-16-20-11-13-21(14-12-20)29-15-19-9-7-18(3)8-10-19/h7-14,17,22H,15-16H2,1-6H3,(H,26,28)
InChIKeyLCTORUSWTUFFTR-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.17
Rot. Bonds8

About [4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 22899013) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID22899013
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1ccc(COc2ccc(COC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C25H33NO5/c1-17(2)22(26-24(28)31-25(4,5)6)23(27)30-16-20-11-13-21(14-12-20)29-15-19-9-7-18(3)8-10-19/h7-14,17,22H,15-16H2,1-6H3,(H,26,28)
InChIKeyLCTORUSWTUFFTR-UHFFFAOYSA-N
XLogP5.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

(4-ethenylphenyl)methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102262416
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate
CID 176827947
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046
pyridin-3-ylmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 21489285
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate
CID 10863659
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 22899013) is [4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1ccc(COc2ccc(COC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is LCTORUSWTUFFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-17(2)22(26-24(28)31-25(4,5)6)23(27)30-16-20-11-13-21(14-12-20)29-15-19-9-7-18(3)8-10-19/h7-14,17,22H,15-16H2,1-6H3,(H,26,28).
What are the key properties of [4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 427.54 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 22899013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).