benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate

C13H18N2O4 — CID 166510527

IUPACbenzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate
SMILESCC(OCNC(=O)CN)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-10(19-9-15-12(16)7-14)13(17)18-8-11-5-3-2-4-6-11/h2-6,10H,7-9,14H2,1H3,(H,15,16)
InChIKeyPBUWTEKFVHACTA-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.17
Rot. Bonds7

About benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate

benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate (PubChem CID 166510527) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate
PubChem CID166510527
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namebenzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate
SMILESCC(OCNC(=O)CN)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-10(19-9-15-12(16)7-14)13(17)18-8-11-5-3-2-4-6-11/h2-6,10H,7-9,14H2,1H3,(H,15,16)
InChIKeyPBUWTEKFVHACTA-UHFFFAOYSA-N
XLogP0.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-3-[(2-aminoacetyl)amino]-2-methylpropanoate
CID 22876656
benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate
CID 169224942
benzyl 2-(3-amino-3-oxopropoxy)propanoate
CID 138616517
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
benzyl (2S)-2-aminopropanoate
CID 726858
[(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
[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
[(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 (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
2-amino-N-(1-phenylmethoxypropan-2-yl)acetamide
CID 119335277
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate?
The IUPAC name of benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate (CID 166510527) is benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate.
What is the SMILES notation for benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate?
The canonical SMILES for benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate is CC(OCNC(=O)CN)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate?
The InChIKey is PBUWTEKFVHACTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10(19-9-15-12(16)7-14)13(17)18-8-11-5-3-2-4-6-11/h2-6,10H,7-9,14H2,1H3,(H,15,16).
What are the key properties of benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate?
benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate has a molecular weight of 266.30 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2-aminoacetyl)amino]methoxy]propanoate is sourced from PubChem (CID 166510527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).