(2S)-2-(trifluoromethylamino)butanedioic acid

C5H6F3NO4 — CID 89310094

IUPAC(2S)-2-(trifluoromethylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(F)(F)F)C(=O)O
InChIInChI=1S/C5H6F3NO4/c6-5(7,8)9-2(4(12)13)1-3(10)11/h2,9H,1H2,(H,10,11)(H,12,13)/t2-/m0/s1
InChIKeyKQQUQCODHHCZOH-REOHCLBHSA-N
MW201.10 g/mol
LogP0.02
Rot. Bonds4

About (2S)-2-(trifluoromethylamino)butanedioic acid

(2S)-2-(trifluoromethylamino)butanedioic acid (PubChem CID 89310094) has the molecular formula C5H6F3NO4 and a molecular weight of 201.10 g/mol. Its IUPAC name is (2S)-2-(trifluoromethylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(trifluoromethylamino)butanedioic acid
PubChem CID89310094
Molecular FormulaC5H6F3NO4
Molecular Weight201.10 g/mol
Exact Mass201.02
IUPAC Name(2S)-2-(trifluoromethylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(F)(F)F)C(=O)O
InChIInChI=1S/C5H6F3NO4/c6-5(7,8)9-2(4(12)13)1-3(10)11/h2,9H,1H2,(H,10,11)(H,12,13)/t2-/m0/s1
InChIKeyKQQUQCODHHCZOH-REOHCLBHSA-N
XLogP0.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.10
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid
CID 54534650
4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid
CID 87668434
2-[[2,2-difluoro-2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanedioic acid
CID 59170370
2-[[4-carboxy-4-(carboxymethylamino)-2-methylbutan-2-yl]amino]butanedioic acid
CID 20789776
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
ethene;2-(methylamino)butanedioic acid
CID 174781740
2-(oxomethylamino)butanedioic acid
CID 147473019
(2S)-2-(3,4,4-trifluorobut-3-enoylamino)butanedioic acid
CID 131848287
(2S)-2-(dithiocarboxyamino)butanedioic acid
CID 3033625
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
(2S)-2-[(2-phosphanylacetyl)amino]butanedioic acid
CID 57011297
(2S)-2-(deuteriocarbonylamino)butanedioic acid
CID 141002052

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(trifluoromethylamino)butanedioic acid?
The IUPAC name of (2S)-2-(trifluoromethylamino)butanedioic acid (CID 89310094) is (2S)-2-(trifluoromethylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(trifluoromethylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(trifluoromethylamino)butanedioic acid is O=C(O)C[C@H](NC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(trifluoromethylamino)butanedioic acid?
The InChIKey is KQQUQCODHHCZOH-REOHCLBHSA-N. The full InChI is InChI=1S/C5H6F3NO4/c6-5(7,8)9-2(4(12)13)1-3(10)11/h2,9H,1H2,(H,10,11)(H,12,13)/t2-/m0/s1.
What are the key properties of (2S)-2-(trifluoromethylamino)butanedioic acid?
(2S)-2-(trifluoromethylamino)butanedioic acid has a molecular weight of 201.10 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(trifluoromethylamino)butanedioic acid is sourced from PubChem (CID 89310094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).