2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid

C17H17NO4 — CID 22016839

IUPAC2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid
SMILESO=C(O)C(NCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-16(20)15(18-11-13-7-3-1-4-8-13)17(21)22-12-14-9-5-2-6-10-14/h1-10,15,18H,11-12H2,(H,19,20)
InChIKeyVAQWXHFLJUPDAC-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.97
Rot. Bonds7

About 2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid

2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid (PubChem CID 22016839) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid
PubChem CID22016839
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid
SMILESO=C(O)C(NCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-16(20)15(18-11-13-7-3-1-4-8-13)17(21)22-12-14-9-5-2-6-10-14/h1-10,15,18H,11-12H2,(H,19,20)
InChIKeyVAQWXHFLJUPDAC-UHFFFAOYSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
dimethyl 2-(benzylamino)propanedioate
CID 562185
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl 2-(benzylamino)-2-(4-hydroxyphenyl)acetate
CID 140987113
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
2-amino-2-(benzylamino)acetic acid
CID 142782950
benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate
CID 54161606
dibenzyl 2-(2-methylbutylamino)propanedioate
CID 134505843
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl 2-acetyl-3-oxobutanoate
CID 15496135

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid?
The IUPAC name of 2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid (CID 22016839) is 2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid?
The canonical SMILES for 2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid is O=C(O)C(NCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid?
The InChIKey is VAQWXHFLJUPDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16(20)15(18-11-13-7-3-1-4-8-13)17(21)22-12-14-9-5-2-6-10-14/h1-10,15,18H,11-12H2,(H,19,20).
What are the key properties of 2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid?
2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid has a molecular weight of 299.33 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 22016839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).