(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C5H6F3NO3S — CID 54051766

IUPAC(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)[C@H](CS)NC(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO3S/c6-5(7,8)4(12)9-2(1-13)3(10)11/h2,13H,1H2,(H,9,12)(H,10,11)/t2-/m0/s1
InChIKeyLTJLUCQHTRQZFA-REOHCLBHSA-N
MW217.17 g/mol
LogP0.05
Rot. Bonds3

About (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 54051766) has the molecular formula C5H6F3NO3S and a molecular weight of 217.17 g/mol. Its IUPAC name is (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID54051766
Molecular FormulaC5H6F3NO3S
Molecular Weight217.17 g/mol
Exact Mass217.00
IUPAC Name(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)[C@H](CS)NC(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO3S/c6-5(7,8)4(12)9-2(1-13)3(10)11/h2,13H,1H2,(H,9,12)(H,10,11)/t2-/m0/s1
InChIKeyLTJLUCQHTRQZFA-REOHCLBHSA-N
XLogP0.05
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-L-Cysteine
CID 12035
N-Acetyl-DL-cysteine
CID 581
N-Acetyl-D-cysteine
CID 94364
N-(3-Sulfanylpropanoyl)-L-alanine
CID 13036940
(2R)-2-formamido-3-sulfanylpropanoic acid
CID 29649
N-(Carboxycarbonyl)-D-Cysteine
CID 56596552
N-(3-Mercaptopropanoyl)-D-alanine
CID 16750083
N-(2-Sulfanylpropanoyl)-L-cysteine
CID 21152492
2-[(2-Aminoacetyl)amino]-3-sulfanylpropanoic acid
CID 22342009
L-Cysteine, N-(2-mercapto-1-oxopropyl)-, (R)-
CID 3049606
(2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 54211755
N-Oxalylcysteine
CID 129484

Frequently Asked Questions

What is the IUPAC name of (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 54051766) is (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)[C@H](CS)NC(=O)C(F)(F)F.
What is the InChIKey of (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is LTJLUCQHTRQZFA-REOHCLBHSA-N. The full InChI is InChI=1S/C5H6F3NO3S/c6-5(7,8)4(12)9-2(1-13)3(10)11/h2,13H,1H2,(H,9,12)(H,10,11)/t2-/m0/s1.
What are the key properties of (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 217.17 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 54051766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).