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

C13H17FN2O4 — CID 155171061

IUPAC2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESC[C@H](O)[C@@H](N)C(=O)NC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-7(17)11(15)12(18)16-10(13(19)20)6-8-4-2-3-5-9(8)14/h2-5,7,10-11,17H,6,15H2,1H3,(H,16,18)(H,19,20)/t7-,10?,11+/m0/s1
InChIKeyZWNBOZJWSFVPSJ-SHGBLELPSA-N
MW284.29 g/mol
LogP-0.35
Rot. Bonds6

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

2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid (PubChem CID 155171061) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid
PubChem CID155171061
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESC[C@H](O)[C@@H](N)C(=O)NC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C13H17FN2O4/c1-7(17)11(15)12(18)16-10(13(19)20)6-8-4-2-3-5-9(8)14/h2-5,7,10-11,17H,6,15H2,1H3,(H,16,18)(H,19,20)/t7-,10?,11+/m0/s1
InChIKeyZWNBOZJWSFVPSJ-SHGBLELPSA-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

(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 155171165
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 19940370
3-(2-fluorophenyl)-2-(hydroxymethylamino)propanoic acid
CID 134271011
2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 67445948
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
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
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18224266
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18745453
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 95773647
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 145458227
2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18745329

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid (CID 155171061) is 2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid is C[C@H](O)[C@@H](N)C(=O)NC(Cc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is ZWNBOZJWSFVPSJ-SHGBLELPSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-7(17)11(15)12(18)16-10(13(19)20)6-8-4-2-3-5-9(8)14/h2-5,7,10-11,17H,6,15H2,1H3,(H,16,18)(H,19,20)/t7-,10?,11+/m0/s1.
What are the key properties of 2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid?
2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-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 2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 155171061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).