benzyl 2-(3-amino-3-oxopropoxy)propanoate

C13H17NO4 — CID 138616517

IUPACbenzyl 2-(3-amino-3-oxopropoxy)propanoate
SMILESCC(OCCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-10(17-8-7-12(14)15)13(16)18-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,14,15)
InChIKeyXLVQKSBRJOLUEA-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.01
Rot. Bonds7

About benzyl 2-(3-amino-3-oxopropoxy)propanoate

benzyl 2-(3-amino-3-oxopropoxy)propanoate (PubChem CID 138616517) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is benzyl 2-(3-amino-3-oxopropoxy)propanoate.

Molecular Properties

Compound Namebenzyl 2-(3-amino-3-oxopropoxy)propanoate
PubChem CID138616517
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namebenzyl 2-(3-amino-3-oxopropoxy)propanoate
SMILESCC(OCCC(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-10(17-8-7-12(14)15)13(16)18-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,14,15)
InChIKeyXLVQKSBRJOLUEA-UHFFFAOYSA-N
XLogP1.01
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate
CID 166510527
benzyl 2-(7-acetyloxy-2-oxoheptoxy)propanoate
CID 23529931
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
benzyl 3-hydroxybutyl carbonate
CID 15121666
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-amino-3-oxopropoxy)propanoate?
The IUPAC name of benzyl 2-(3-amino-3-oxopropoxy)propanoate (CID 138616517) is benzyl 2-(3-amino-3-oxopropoxy)propanoate.
What is the SMILES notation for benzyl 2-(3-amino-3-oxopropoxy)propanoate?
The canonical SMILES for benzyl 2-(3-amino-3-oxopropoxy)propanoate is CC(OCCC(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-amino-3-oxopropoxy)propanoate?
The InChIKey is XLVQKSBRJOLUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10(17-8-7-12(14)15)13(16)18-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,14,15).
What are the key properties of benzyl 2-(3-amino-3-oxopropoxy)propanoate?
benzyl 2-(3-amino-3-oxopropoxy)propanoate has a molecular weight of 251.28 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-amino-3-oxopropoxy)propanoate is sourced from PubChem (CID 138616517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).