2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid

C19H19F3N2O4 — CID 146451657

IUPAC2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)13-8-12(6-7-16(13)25)10-15(18(27)28)24-17(26)14(23)9-11-4-2-1-3-5-11/h1-8,14-15,25H,9-10,23H2,(H,24,26)(H,27,28)
InChIKeyRLPYMFQRXGXQCZ-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.09
Rot. Bonds7

About 2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid

2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 146451657) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID146451657
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)13-8-12(6-7-16(13)25)10-15(18(27)28)24-17(26)14(23)9-11-4-2-1-3-5-11/h1-8,14-15,25H,9-10,23H2,(H,24,26)(H,27,28)
InChIKeyRLPYMFQRXGXQCZ-UHFFFAOYSA-N
XLogP2.09
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362376
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362117
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175809899
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid (CID 146451657) is 2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid is NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is RLPYMFQRXGXQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c20-19(21,22)13-8-12(6-7-16(13)25)10-15(18(27)28)24-17(26)14(23)9-11-4-2-1-3-5-11/h1-8,14-15,25H,9-10,23H2,(H,24,26)(H,27,28).
What are the key properties of 2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 396.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 146451657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).