4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate

C25H33NO4 — CID 175113864

IUPAC4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate
SMILESCCOC(=O)C(C)(N)C(CC)(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H33NO4/c1-7-25(22(28)30-23(3,4)5,24(6,26)21(27)29-8-2)20-16-14-19(15-17-20)18-12-10-9-11-13-18/h9-17H,7-8,26H2,1-6H3
InChIKeyYBIFBFUPFRVDCW-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.62
Rot. Bonds7

About 4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate

4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate (PubChem CID 175113864) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate
PubChem CID175113864
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate
SMILESCCOC(=O)C(C)(N)C(CC)(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H33NO4/c1-7-25(22(28)30-23(3,4)5,24(6,26)21(27)29-8-2)20-16-14-19(15-17-20)18-12-10-9-11-13-18/h9-17H,7-8,26H2,1-6H3
InChIKeyYBIFBFUPFRVDCW-UHFFFAOYSA-N
XLogP4.62
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate
CID 68990742
ethyl (Z)-2,2-difluoro-4-(4-phenylphenyl)but-3-enoate
CID 163210308
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
tert-butyl 2-amino-3-oxo-2-phenylpropanoate
CID 154963550
1-O-ethyl 3-O-(2-fluoro-4-phenylphenyl) 2-ethyl-2-methylpropanedioate
CID 175191951
ethyl (2S)-3-hydroxy-2-methyl-2-(3-phenylphenyl)propanoate
CID 155818764
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-naphthalen-2-yl-3-oxopropanoic acid
CID 57348993

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate (CID 175113864) is 4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate is CCOC(=O)C(C)(N)C(CC)(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate?
The InChIKey is YBIFBFUPFRVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-7-25(22(28)30-23(3,4)5,24(6,26)21(27)29-8-2)20-16-14-19(15-17-20)18-12-10-9-11-13-18/h9-17H,7-8,26H2,1-6H3.
What are the key properties of 4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate?
4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate has a molecular weight of 411.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate is sourced from PubChem (CID 175113864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).