(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid

C7H13F3N2O3S — CID 174935061

IUPAC(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid
SMILESN[C@H](CCCS(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O3S/c8-7(9,10)4-12-6(13)5(11)2-1-3-16(14)15/h5H,1-4,11H2,(H,12,13)(H,14,15)/t5-/m1/s1
InChIKeyBNJRNXCTGDZSCA-RXMQYKEDSA-N
MW262.25 g/mol
LogP-0.01
Rot. Bonds6

About (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid

(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid (PubChem CID 174935061) has the molecular formula C7H13F3N2O3S and a molecular weight of 262.25 g/mol. Its IUPAC name is (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid.

Molecular Properties

Compound Name(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid
PubChem CID174935061
Molecular FormulaC7H13F3N2O3S
Molecular Weight262.25 g/mol
Exact Mass262.06
IUPAC Name(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid
SMILESN[C@H](CCCS(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O3S/c8-7(9,10)4-12-6(13)5(11)2-1-3-16(14)15/h5H,1-4,11H2,(H,12,13)(H,14,15)/t5-/m1/s1
InChIKeyBNJRNXCTGDZSCA-RXMQYKEDSA-N
XLogP-0.01
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid?
The IUPAC name of (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid (CID 174935061) is (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid.
What is the SMILES notation for (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid?
The canonical SMILES for (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid is N[C@H](CCCS(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid?
The InChIKey is BNJRNXCTGDZSCA-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H13F3N2O3S/c8-7(9,10)4-12-6(13)5(11)2-1-3-16(14)15/h5H,1-4,11H2,(H,12,13)(H,14,15)/t5-/m1/s1.
What are the key properties of (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid?
(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid has a molecular weight of 262.25 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid is sourced from PubChem (CID 174935061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).