(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid

C14H17F2NO3 — CID 79010917

IUPAC(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-8(2)13(14(19)20)17-12(18)6-4-9-3-5-10(15)11(16)7-9/h3,5,7-8,13H,4,6H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyTTZJHJLACAKXKD-CYBMUJFWSA-N
MW285.29 g/mol
LogP2.12
Rot. Bonds6

About (2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid

(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid (PubChem CID 79010917) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is (2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid
PubChem CID79010917
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-8(2)13(14(19)20)17-12(18)6-4-9-3-5-10(15)11(16)7-9/h3,5,7-8,13H,4,6H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyTTZJHJLACAKXKD-CYBMUJFWSA-N
XLogP2.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluorophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782223
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid
CID 91645243
(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
CID 107144250
3-(3,4-difluorophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61247057
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
3-(3,4-difluorophenyl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43427720
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid
CID 119169867
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3-fluorophenyl)propanamide
CID 86894208
N-[1-(3,4-difluorophenyl)ethyl]-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 51275714
3-methyl-2-(3-thiophen-3-ylpropanoylamino)butanoic acid
CID 119169875

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid (CID 79010917) is (2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CCc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is TTZJHJLACAKXKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-8(2)13(14(19)20)17-12(18)6-4-9-3-5-10(15)11(16)7-9/h3,5,7-8,13H,4,6H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid?
(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79010917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).