(2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid

C10H12F10N2O6S2 — CID 151672970

IUPAC(2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F10N2O6S2/c11-7(12,13)9(17,18)29(25,26)22(5(6(23)24)3-1-2-4-21)30(27,28)10(19,20)8(14,15)16/h5H,1-4,21H2,(H,23,24)/t5-/m0/s1
InChIKeyQYYGBQVNCITMQQ-YFKPBYRVSA-N
MW510.33 g/mol
LogP1.84
Rot. Bonds10

About (2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid

(2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid (PubChem CID 151672970) has the molecular formula C10H12F10N2O6S2 and a molecular weight of 510.33 g/mol. Its IUPAC name is (2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid
PubChem CID151672970
Molecular FormulaC10H12F10N2O6S2
Molecular Weight510.33 g/mol
Exact Mass510.00
IUPAC Name(2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F10N2O6S2/c11-7(12,13)9(17,18)29(25,26)22(5(6(23)24)3-1-2-4-21)30(27,28)10(19,20)8(14,15)16/h5H,1-4,21H2,(H,23,24)/t5-/m0/s1
InChIKeyQYYGBQVNCITMQQ-YFKPBYRVSA-N
XLogP1.84
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid (CID 151672970) is (2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid is NCCCC[C@@H](C(=O)O)N(S(=O)(=O)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid?
The InChIKey is QYYGBQVNCITMQQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H12F10N2O6S2/c11-7(12,13)9(17,18)29(25,26)22(5(6(23)24)3-1-2-4-21)30(27,28)10(19,20)8(14,15)16/h5H,1-4,21H2,(H,23,24)/t5-/m0/s1.
What are the key properties of (2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid?
(2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid has a molecular weight of 510.33 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]hexanoic acid is sourced from PubChem (CID 151672970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).