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

C14H19FN2O3 — CID 155171197

IUPAC2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(C)C(N)C(=O)NC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-8(2)12(16)13(18)17-11(14(19)20)7-9-3-5-10(15)6-4-9/h3-6,8,11-12H,7,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVHXCMXLZYVCJIN-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.92
Rot. Bonds6

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

2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 155171197) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID155171197
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(C)C(N)C(=O)NC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-8(2)12(16)13(18)17-11(14(19)20)7-9-3-5-10(15)6-4-9/h3-6,8,11-12H,7,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVHXCMXLZYVCJIN-UHFFFAOYSA-N
XLogP0.92
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 155171165
(2S)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 63009308
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012581
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11582709
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232398
(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 99722899
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 61173060
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid (CID 155171197) is 2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid is CC(C)C(N)C(=O)NC(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is VHXCMXLZYVCJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-8(2)12(16)13(18)17-11(14(19)20)7-9-3-5-10(15)6-4-9/h3-6,8,11-12H,7,16H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid?
2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 282.31 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 155171197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).