(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid

C15H16F5NO7S — CID 175348200

IUPAC(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid
SMILESO=C(N[C@@H](CCC(F)(F)COS(=O)(=O)C(F)(F)F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H16F5NO7S/c16-14(17,9-28-29(25,26)15(18,19)20)7-6-11(12(22)23)21-13(24)27-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyWAKFUNNKKQJATD-NSHDSACASA-N
MW449.35 g/mol
LogP2.65
Rot. Bonds10

About (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid

(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid (PubChem CID 175348200) has the molecular formula C15H16F5NO7S and a molecular weight of 449.35 g/mol. Its IUPAC name is (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid
PubChem CID175348200
Molecular FormulaC15H16F5NO7S
Molecular Weight449.35 g/mol
Exact Mass449.06
IUPAC Name(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid
SMILESO=C(N[C@@H](CCC(F)(F)COS(=O)(=O)C(F)(F)F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H16F5NO7S/c16-14(17,9-28-29(25,26)15(18,19)20)7-6-11(12(22)23)21-13(24)27-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,21,24)(H,22,23)/t11-/m0/s1
InChIKeyWAKFUNNKKQJATD-NSHDSACASA-N
XLogP2.65
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 68999448
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69322853
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966

Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid?
The IUPAC name of (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid (CID 175348200) is (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid.
What is the SMILES notation for (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid?
The canonical SMILES for (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid is O=C(N[C@@H](CCC(F)(F)COS(=O)(=O)C(F)(F)F)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid?
The InChIKey is WAKFUNNKKQJATD-NSHDSACASA-N. The full InChI is InChI=1S/C15H16F5NO7S/c16-14(17,9-28-29(25,26)15(18,19)20)7-6-11(12(22)23)21-13(24)27-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,21,24)(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid?
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid has a molecular weight of 449.35 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid is sourced from PubChem (CID 175348200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).