3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate

C15H21NO5 — CID 151236321

IUPAC3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
SMILESCC(C)(C)OC(=O)C(N)(CO)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,10-17)12(18)20-9-11-7-5-4-6-8-11/h4-8,17H,9-10,16H2,1-3H3
InChIKeyNPIUXSAMGARSQC-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.76
Rot. Bonds5

About 3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate

3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate (PubChem CID 151236321) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
PubChem CID151236321
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
SMILESCC(C)(C)OC(=O)C(N)(CO)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,10-17)12(18)20-9-11-7-5-4-6-8-11/h4-8,17H,9-10,16H2,1-3H3
InChIKeyNPIUXSAMGARSQC-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
tert-butyl (2R)-2-amino-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 174448640
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate?
The IUPAC name of 3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate (CID 151236321) is 3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate is CC(C)(C)OC(=O)C(N)(CO)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate?
The InChIKey is NPIUXSAMGARSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,10-17)12(18)20-9-11-7-5-4-6-8-11/h4-8,17H,9-10,16H2,1-3H3.
What are the key properties of 3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate?
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate 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 3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate is sourced from PubChem (CID 151236321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).