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

C17H25NO5 — CID 175248358

IUPAC3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
SMILESCC(C)(C)OC(=O)C(N)(CCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-16(2,3)23-15(21)17(18,10-7-11-19)14(20)22-12-13-8-5-4-6-9-13/h4-6,8-9,19H,7,10-12,18H2,1-3H3
InChIKeyGFIIFOVKHLWIPF-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.54
Rot. Bonds7

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

3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate (PubChem CID 175248358) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
PubChem CID175248358
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
SMILESCC(C)(C)OC(=O)C(N)(CCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-16(2,3)23-15(21)17(18,10-7-11-19)14(20)22-12-13-8-5-4-6-9-13/h4-6,8-9,19H,7,10-12,18H2,1-3H3
InChIKeyGFIIFOVKHLWIPF-UHFFFAOYSA-N
XLogP1.54
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate
CID 10265564
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]pentanoic acid
CID 54157671
tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate
CID 57202383
3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 149436851
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate?
The IUPAC name of 3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate (CID 175248358) is 3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate is CC(C)(C)OC(=O)C(N)(CCCO)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate?
The InChIKey is GFIIFOVKHLWIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-16(2,3)23-15(21)17(18,10-7-11-19)14(20)22-12-13-8-5-4-6-9-13/h4-6,8-9,19H,7,10-12,18H2,1-3H3.
What are the key properties of 3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate?
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate has a molecular weight of 323.39 g/mol, XLogP of 1.54, 7 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-(3-hydroxypropyl)propanedioate is sourced from PubChem (CID 175248358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).