(2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid

C14H25F2NO4 — CID 54143537

IUPAC(2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid
SMILESCCCCCCCCC(F)(F)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C14H25F2NO4/c1-2-3-4-5-6-7-9-14(15,16)13(21)17-11(8-10-18)12(19)20/h11,18H,2-10H2,1H3,(H,17,21)(H,19,20)/t11-/m0/s1
InChIKeyOCTJIFVUSZOQHO-NSHDSACASA-N
MW309.35 g/mol
LogP2.32
Rot. Bonds12

About (2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid

(2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid (PubChem CID 54143537) has the molecular formula C14H25F2NO4 and a molecular weight of 309.35 g/mol. Its IUPAC name is (2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid
PubChem CID54143537
Molecular FormulaC14H25F2NO4
Molecular Weight309.35 g/mol
Exact Mass309.18
IUPAC Name(2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid
SMILESCCCCCCCCC(F)(F)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C14H25F2NO4/c1-2-3-4-5-6-7-9-14(15,16)13(21)17-11(8-10-18)12(19)20/h11,18H,2-10H2,1H3,(H,17,21)(H,19,20)/t11-/m0/s1
InChIKeyOCTJIFVUSZOQHO-NSHDSACASA-N
XLogP2.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid
CID 87788888
(2R)-2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107825290
2-[[2-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybutanoic acid
CID 62835355
(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid
CID 107826115
(2R)-4-hydroxy-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 107823042
(2S)-4-hydroxy-2-(2-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 107829003
2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid
CID 3548401
2-acetamidotetracosanoic acid
CID 13224380
2,2-difluoro-N-(2-methylpropyl)tridecanamide
CID 138530179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid (CID 54143537) is (2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid is CCCCCCCCC(F)(F)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid?
The InChIKey is OCTJIFVUSZOQHO-NSHDSACASA-N. The full InChI is InChI=1S/C14H25F2NO4/c1-2-3-4-5-6-7-9-14(15,16)13(21)17-11(8-10-18)12(19)20/h11,18H,2-10H2,1H3,(H,17,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid?
(2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid has a molecular weight of 309.35 g/mol, XLogP of 2.32, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 54143537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).