(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid

C13H17FN2O4 — CID 155171165

IUPAC(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESC[C@@H](O)C(N)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-7(17)11(15)12(18)16-10(13(19)20)6-8-2-4-9(14)5-3-8/h2-5,7,10-11,17H,6,15H2,1H3,(H,16,18)(H,19,20)/t7-,10-,11?/m1/s1
InChIKeySTTQQEAYEVHJFM-LSLVDHONSA-N
MW284.29 g/mol
LogP-0.35
Rot. Bonds6

About (2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid

(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 155171165) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is (2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID155171165
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESC[C@@H](O)C(N)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-7(17)11(15)12(18)16-10(13(19)20)6-8-2-4-9(14)5-3-8/h2-5,7,10-11,17H,6,15H2,1H3,(H,16,18)(H,19,20)/t7-,10-,11?/m1/s1
InChIKeySTTQQEAYEVHJFM-LSLVDHONSA-N
XLogP-0.35
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 155171197
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 19940370
2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 155171061
2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 67445948
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18749110
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18224426
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 19940470
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 19941568
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 45107549
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18746506
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18746411
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19940555

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 155171165) is (2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid is C[C@@H](O)C(N)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is STTQQEAYEVHJFM-LSLVDHONSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-7(17)11(15)12(18)16-10(13(19)20)6-8-2-4-9(14)5-3-8/h2-5,7,10-11,17H,6,15H2,1H3,(H,16,18)(H,19,20)/t7-,10-,11?/m1/s1.
What are the key properties of (2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 284.29 g/mol, XLogP of -0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 155171165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).