4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate

C15H21NO4 — CID 78069765

IUPAC4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
SMILESCOC(=O)C(N)C(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-13(17)11(12(16)14(18)19-4)10-8-6-5-7-9-10/h5-9,11-12H,16H2,1-4H3
InChIKeyXPOARDCXSNISMV-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.61
Rot. Bonds4

About 4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate

4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate (PubChem CID 78069765) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
PubChem CID78069765
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
SMILESCOC(=O)C(N)C(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-13(17)11(12(16)14(18)19-4)10-8-6-5-7-9-10/h5-9,11-12H,16H2,1-4H3
InChIKeyXPOARDCXSNISMV-UHFFFAOYSA-N
XLogP1.61
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 68676560
2-amino-4-[(2-methylpropan-2-yl)oxy]-3-naphthalen-2-yl-4-oxobutanoic acid
CID 57376493
methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate
CID 21120974
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 68725831
tert-butyl 2-amino-3-phenylpent-4-enoate
CID 154715254
3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 67538089
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083
methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate
CID 174449308
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate (CID 78069765) is 4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate is COC(=O)C(N)C(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate?
The InChIKey is XPOARDCXSNISMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-13(17)11(12(16)14(18)19-4)10-8-6-5-7-9-10/h5-9,11-12H,16H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate?
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate has a molecular weight of 279.34 g/mol, XLogP of 1.61, 4 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-methyl 2-amino-3-phenylbutanedioate is sourced from PubChem (CID 78069765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).