tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate

C22H27NO4 — CID 174406186

IUPACtert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
SMILESCC(C)(C)OC(=O)C(CC(N)=O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)18(14-20(23)24)13-16-9-11-19(12-10-16)26-15-17-7-5-4-6-8-17/h4-12,18H,13-15H2,1-3H3,(H2,23,24)
InChIKeyWLPNIOVLJAIEBK-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.64
Rot. Bonds8

About tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate

tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate (PubChem CID 174406186) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
PubChem CID174406186
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nametert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
SMILESCC(C)(C)OC(=O)C(CC(N)=O)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)18(14-20(23)24)13-16-9-11-19(12-10-16)26-15-17-7-5-4-6-8-17/h4-12,18H,13-15H2,1-3H3,(H2,23,24)
InChIKeyWLPNIOVLJAIEBK-UHFFFAOYSA-N
XLogP3.64
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate
CID 174380677
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate
CID 160642057
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603
ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate
CID 155093715
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
CID 159506987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate?
The IUPAC name of tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate (CID 174406186) is tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate.
What is the SMILES notation for tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate?
The canonical SMILES for tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate is CC(C)(C)OC(=O)C(CC(N)=O)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate?
The InChIKey is WLPNIOVLJAIEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-21(25)18(14-20(23)24)13-16-9-11-19(12-10-16)26-15-17-7-5-4-6-8-17/h4-12,18H,13-15H2,1-3H3,(H2,23,24).
What are the key properties of tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate?
tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate has a molecular weight of 369.46 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate is sourced from PubChem (CID 174406186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).