(2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid

C13H14F2N2O2 — CID 120964633

IUPAC(2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1c(F)cc(C#N)cc1F)C(=O)O
InChIInChI=1S/C13H14F2N2O2/c1-3-7(2)11(13(18)19)17-12-9(14)4-8(6-16)5-10(12)15/h4-5,7,11,17H,3H2,1-2H3,(H,18,19)/t7-,11-/m0/s1
InChIKeyMVQNQASZYIWUTK-CPCISQLKSA-N
MW268.26 g/mol
LogP2.75
Rot. Bonds5

About (2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid

(2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid (PubChem CID 120964633) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is (2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid
PubChem CID120964633
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name(2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1c(F)cc(C#N)cc1F)C(=O)O
InChIInChI=1S/C13H14F2N2O2/c1-3-7(2)11(13(18)19)17-12-9(14)4-8(6-16)5-10(12)15/h4-5,7,11,17H,3H2,1-2H3,(H,18,19)/t7-,11-/m0/s1
InChIKeyMVQNQASZYIWUTK-CPCISQLKSA-N
XLogP2.75
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
CID 113240534
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
(2S)-3-methyl-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101335
2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid
CID 81293309
6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid
CID 81285260
4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile
CID 115692016
4-[1-(4-ethylphenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988390
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid (CID 120964633) is (2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid is CC[C@H](C)[C@H](Nc1c(F)cc(C#N)cc1F)C(=O)O.
What is the InChIKey of (2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid?
The InChIKey is MVQNQASZYIWUTK-CPCISQLKSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-3-7(2)11(13(18)19)17-12-9(14)4-8(6-16)5-10(12)15/h4-5,7,11,17H,3H2,1-2H3,(H,18,19)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid?
(2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid has a molecular weight of 268.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid is sourced from PubChem (CID 120964633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).