2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid

C18H19FN2O4 — CID 135362117

IUPAC2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)NC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C18H19FN2O4/c19-13-3-1-2-12(8-13)10-16(18(24)25)21-17(23)15(20)9-11-4-6-14(22)7-5-11/h1-8,15-16,22H,9-10,20H2,(H,21,23)(H,24,25)
InChIKeyYMGYZOXJOLNTIT-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.21
Rot. Bonds7

About 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid

2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 135362117) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID135362117
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)NC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C18H19FN2O4/c19-13-3-1-2-12(8-13)10-16(18(24)25)21-17(23)15(20)9-11-4-6-14(22)7-5-11/h1-8,15-16,22H,9-10,20H2,(H,21,23)(H,24,25)
InChIKeyYMGYZOXJOLNTIT-UHFFFAOYSA-N
XLogP1.21
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362376
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
(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-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 66766651
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175809899
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171159
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362291

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid (CID 135362117) is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid is NC(Cc1ccc(O)cc1)C(=O)NC(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is YMGYZOXJOLNTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c19-13-3-1-2-12(8-13)10-16(18(24)25)21-17(23)15(20)9-11-4-6-14(22)7-5-11/h1-8,15-16,22H,9-10,20H2,(H,21,23)(H,24,25).
What are the key properties of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 346.36 g/mol, XLogP of 1.21, 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-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 135362117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).