2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid

C8H11F3N2O4S — CID 88506912

IUPAC2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)[C@H](CS)NC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O4S/c1-13(2-5(14)15)6(16)4(3-18)12-7(17)8(9,10)11/h4,18H,2-3H2,1H3,(H,12,17)(H,14,15)/t4-/m0/s1
InChIKeyUOXVRFFFHCNSDL-BYPYZUCNSA-N
MW288.25 g/mol
LogP-0.49
Rot. Bonds5

About 2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid

2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid (PubChem CID 88506912) has the molecular formula C8H11F3N2O4S and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
PubChem CID88506912
Molecular FormulaC8H11F3N2O4S
Molecular Weight288.25 g/mol
Exact Mass288.04
IUPAC Name2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)[C@H](CS)NC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O4S/c1-13(2-5(14)15)6(16)4(3-18)12-7(17)8(9,10)11/h4,18H,2-3H2,1H3,(H,12,17)(H,14,15)/t4-/m0/s1
InChIKeyUOXVRFFFHCNSDL-BYPYZUCNSA-N
XLogP-0.49
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid (CID 88506912) is 2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid is CN(CC(=O)O)C(=O)[C@H](CS)NC(=O)C(F)(F)F.
What is the InChIKey of 2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?
The InChIKey is UOXVRFFFHCNSDL-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H11F3N2O4S/c1-13(2-5(14)15)6(16)4(3-18)12-7(17)8(9,10)11/h4,18H,2-3H2,1H3,(H,12,17)(H,14,15)/t4-/m0/s1.
What are the key properties of 2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?
2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid has a molecular weight of 288.25 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 88506912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).