2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid

C17H17NO4 — CID 122589190

IUPAC2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H17NO4/c18-14(11-12-7-3-1-4-8-12)17(21)22-15(16(19)20)13-9-5-2-6-10-13/h1-10,14-15H,11,18H2,(H,19,20)/t14-,15?/m0/s1
InChIKeyVAJXPZLZLDBZQN-MLCCFXAWSA-N
MW299.33 g/mol
LogP1.93
Rot. Bonds6

About 2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid

2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid (PubChem CID 122589190) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid
PubChem CID122589190
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H17NO4/c18-14(11-12-7-3-1-4-8-12)17(21)22-15(16(19)20)13-9-5-2-6-10-13/h1-10,14-15H,11,18H2,(H,19,20)/t14-,15?/m0/s1
InChIKeyVAJXPZLZLDBZQN-MLCCFXAWSA-N
XLogP1.93
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-amino-3-phenylpropanoyl)oxy-2-oxo-3-phenylpropanoic acid
CID 141289987
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
(2R)-2-(2-hydroxy-2-phenylacetyl)oxy-2-phenylacetic acid
CID 54256901
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
CID 175525029
CID 175525029
[(2S)-1-oxo-1-phosphanyloxypropan-2-yl] (2S)-2-amino-3-phenylpropanoate
CID 130211088
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid?
The IUPAC name of 2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid (CID 122589190) is 2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid.
What is the SMILES notation for 2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid?
The canonical SMILES for 2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid is N[C@@H](Cc1ccccc1)C(=O)OC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid?
The InChIKey is VAJXPZLZLDBZQN-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H17NO4/c18-14(11-12-7-3-1-4-8-12)17(21)22-15(16(19)20)13-9-5-2-6-10-13/h1-10,14-15H,11,18H2,(H,19,20)/t14-,15?/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid?
2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid has a molecular weight of 299.33 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid is sourced from PubChem (CID 122589190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).