benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate

C20H25N3O4 — CID 57084222

IUPACbenzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
SMILESNC(CNCC(N)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O4/c21-17(19(24)26-13-15-7-3-1-4-8-15)11-23-12-18(22)20(25)27-14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14,21-22H2
InChIKeyYBZUOKQMRIFPRA-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.72
Rot. Bonds10

About benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate

benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate (PubChem CID 57084222) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
PubChem CID57084222
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namebenzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
SMILESNC(CNCC(N)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O4/c21-17(19(24)26-13-15-7-3-1-4-8-15)11-23-12-18(22)20(25)27-14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14,21-22H2
InChIKeyYBZUOKQMRIFPRA-UHFFFAOYSA-N
XLogP0.72
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2R)-2-amino-3-(methylamino)propanoate
CID 95383646
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 134608665
benzyl 2-amino-3-chloropropanoate;hydrochloride
CID 175069294
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl 2-amino-4-iodobutanoate
CID 141050594
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
benzyl 2-amino-4-bromobutanoate
CID 18467389
benzyl 2-amino-3-aminooxypropanoate;hydrochloride
CID 134125396

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate?
The IUPAC name of benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate (CID 57084222) is benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate.
What is the SMILES notation for benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate?
The canonical SMILES for benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate is NC(CNCC(N)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate?
The InChIKey is YBZUOKQMRIFPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c21-17(19(24)26-13-15-7-3-1-4-8-15)11-23-12-18(22)20(25)27-14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14,21-22H2.
What are the key properties of benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate?
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate has a molecular weight of 371.44 g/mol, XLogP of 0.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate is sourced from PubChem (CID 57084222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).