4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate

C15H21NO5 — CID 167202522

IUPAC4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
SMILESCC(C)(C)OC(=O)C(N)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-13(18)11(16)12(17)14(19)20-9-10-7-5-4-6-8-10/h4-8,11-12,17H,9,16H2,1-3H3
InChIKeySZTYMKSHZYKYKI-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.76
Rot. Bonds5

About 4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate

4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate (PubChem CID 167202522) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
PubChem CID167202522
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
SMILESCC(C)(C)OC(=O)C(N)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-13(18)11(16)12(17)14(19)20-9-10-7-5-4-6-8-10/h4-8,11-12,17H,9,16H2,1-3H3
InChIKeySZTYMKSHZYKYKI-UHFFFAOYSA-N
XLogP0.76
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl 2-amino-2-hydroxyacetate
CID 123342440

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate (CID 167202522) is 4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate is CC(C)(C)OC(=O)C(N)C(O)C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate?
The InChIKey is SZTYMKSHZYKYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)21-13(18)11(16)12(17)14(19)20-9-10-7-5-4-6-8-10/h4-8,11-12,17H,9,16H2,1-3H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate?
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate has a molecular weight of 295.33 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate is sourced from PubChem (CID 167202522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).