(2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid

C7H10F3NO4 — CID 118468848

IUPAC(2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO4/c8-7(9,10)3-11-4(6(14)15)1-2-5(12)13/h4,11H,1-3H2,(H,12,13)(H,14,15)/t4-/m0/s1
InChIKeyCHGFJGJXGPDIJL-BYPYZUCNSA-N
MW229.15 g/mol
LogP0.46
Rot. Bonds6

About (2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid

(2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid (PubChem CID 118468848) has the molecular formula C7H10F3NO4 and a molecular weight of 229.15 g/mol. Its IUPAC name is (2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid
PubChem CID118468848
Molecular FormulaC7H10F3NO4
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Name(2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO4/c8-7(9,10)3-11-4(6(14)15)1-2-5(12)13/h4,11H,1-3H2,(H,12,13)(H,14,15)/t4-/m0/s1
InChIKeyCHGFJGJXGPDIJL-BYPYZUCNSA-N
XLogP0.46
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 174624224
2-[(dimethylamino)methylamino]pentanedioic acid
CID 175015429
azane;2-(carboxymethylamino)pentanedioic acid;iron
CID 174849848
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-2-(bromoamino)pentanedioic acid
CID 54027690
(2S)-2-(1-fluoropropylamino)pentanedioic acid
CID 174597643
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829
2-(2-sulfoethylamino)pentanedioic acid
CID 18425093
(2S)-2-[[(2S)-2-(2-aminoethylamino)-2-carboxyethyl]amino]pentanedioic acid
CID 129095324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid (CID 118468848) is (2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid is O=C(O)CC[C@H](NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid?
The InChIKey is CHGFJGJXGPDIJL-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H10F3NO4/c8-7(9,10)3-11-4(6(14)15)1-2-5(12)13/h4,11H,1-3H2,(H,12,13)(H,14,15)/t4-/m0/s1.
What are the key properties of (2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid?
(2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid has a molecular weight of 229.15 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid is sourced from PubChem (CID 118468848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).