3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate

C16H22N2O5 — CID 54343929

IUPAC3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate
SMILESCCC(CC)C(=O)NOC(=O)C(N)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O5/c1-3-12(4-2)14(19)18-23-16(21)13(17)15(20)22-10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10,17H2,1-2H3,(H,18,19)
InChIKeyUAYFIZAFGTYSRS-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.07
Rot. Bonds7

About 3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate

3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate (PubChem CID 54343929) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate
PubChem CID54343929
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate
SMILESCCC(CC)C(=O)NOC(=O)C(N)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O5/c1-3-12(4-2)14(19)18-23-16(21)13(17)15(20)22-10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10,17H2,1-2H3,(H,18,19)
InChIKeyUAYFIZAFGTYSRS-UHFFFAOYSA-N
XLogP1.07
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate 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-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl 2-amino-3-hydroxypentanoate
CID 68991672
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 2-butylhexanoate
CID 175287311

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate?
The IUPAC name of 3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate (CID 54343929) is 3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate is CCC(CC)C(=O)NOC(=O)C(N)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate?
The InChIKey is UAYFIZAFGTYSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-3-12(4-2)14(19)18-23-16(21)13(17)15(20)22-10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10,17H2,1-2H3,(H,18,19).
What are the key properties of 3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate?
3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate has a molecular weight of 322.36 g/mol, XLogP of 1.07, 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-(2-ethylbutanoylamino) 2-aminopropanedioate is sourced from PubChem (CID 54343929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).