(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane

C10H17F3N2O4S — CID 157443060

IUPAC(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane
SMILESCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O.S
InChIInChI=1S/C10H15F3N2O4.H2S/c1-6(16)15-7(8(17)18)4-2-3-5-14-9(19)10(11,12)13;/h7H,2-5H2,1H3,(H,14,19)(H,15,16)(H,17,18);1H2/t7-;/m0./s1
InChIKeyBRWZYRXSNRKDGK-FJXQXJEOSA-N
MW318.32 g/mol
LogP0.54
Rot. Bonds7

About (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane

(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane (PubChem CID 157443060) has the molecular formula C10H17F3N2O4S and a molecular weight of 318.32 g/mol. Its IUPAC name is (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane.

Molecular Properties

Compound Name(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane
PubChem CID157443060
Molecular FormulaC10H17F3N2O4S
Molecular Weight318.32 g/mol
Exact Mass318.09
IUPAC Name(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane
SMILESCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O.S
InChIInChI=1S/C10H15F3N2O4.H2S/c1-6(16)15-7(8(17)18)4-2-3-5-14-9(19)10(11,12)13;/h7H,2-5H2,1H3,(H,14,19)(H,15,16)(H,17,18);1H2/t7-;/m0./s1
InChIKeyBRWZYRXSNRKDGK-FJXQXJEOSA-N
XLogP0.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane?
The IUPAC name of (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane (CID 157443060) is (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane.
What is the SMILES notation for (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane?
The canonical SMILES for (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane is CC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O.S.
What is the InChIKey of (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane?
The InChIKey is BRWZYRXSNRKDGK-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H15F3N2O4.H2S/c1-6(16)15-7(8(17)18)4-2-3-5-14-9(19)10(11,12)13;/h7H,2-5H2,1H3,(H,14,19)(H,15,16)(H,17,18);1H2/t7-;/m0./s1.
What are the key properties of (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane?
(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane has a molecular weight of 318.32 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;sulfane is sourced from PubChem (CID 157443060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).