3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid

C18H17NO5 — CID 141289987

IUPAC3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid
SMILESNC(Cc1ccccc1)C(=O)OC(C(=O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H17NO5/c19-14(11-12-7-3-1-4-8-12)18(23)24-16(15(20)17(21)22)13-9-5-2-6-10-13/h1-10,14,16H,11,19H2,(H,21,22)
InChIKeyUVOXJSNJGCDWFU-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.49
Rot. Bonds7

About 3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid

3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid (PubChem CID 141289987) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid
PubChem CID141289987
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid
SMILESNC(Cc1ccccc1)C(=O)OC(C(=O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H17NO5/c19-14(11-12-7-3-1-4-8-12)18(23)24-16(15(20)17(21)22)13-9-5-2-6-10-13/h1-10,14,16H,11,19H2,(H,21,22)
InChIKeyUVOXJSNJGCDWFU-UHFFFAOYSA-N
XLogP1.49
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid
CID 122589190
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
[2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetyl] 3-methylbutanoate
CID 91607863
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836
CID 175525029
CID 175525029
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
[(2S)-1-oxo-1-phosphanyloxypropan-2-yl] (2S)-2-amino-3-phenylpropanoate
CID 130211088
4-amino-5-phenylpentane-2,3-dione
CID 20504562

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid?
The IUPAC name of 3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid (CID 141289987) is 3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid is NC(Cc1ccccc1)C(=O)OC(C(=O)C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid?
The InChIKey is UVOXJSNJGCDWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c19-14(11-12-7-3-1-4-8-12)18(23)24-16(15(20)17(21)22)13-9-5-2-6-10-13/h1-10,14,16H,11,19H2,(H,21,22).
What are the key properties of 3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid?
3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid has a molecular weight of 327.34 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 141289987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).