2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid

C7H10F3NO5 — CID 43810878

IUPAC2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid
SMILESNC(CC(C(=O)O)C(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO5/c8-7(9,10)4(12)2(5(13)14)1-3(11)6(15)16/h2-4,12H,1,11H2,(H,13,14)(H,15,16)
InChIKeyXAMYXOTWXHQIPF-UHFFFAOYSA-N
MW245.15 g/mol
LogP-0.59
Rot. Bonds5

About 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid

2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid (PubChem CID 43810878) has the molecular formula C7H10F3NO5 and a molecular weight of 245.15 g/mol. Its IUPAC name is 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid.

Molecular Properties

Compound Name2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid
PubChem CID43810878
Molecular FormulaC7H10F3NO5
Molecular Weight245.15 g/mol
Exact Mass245.05
IUPAC Name2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid
SMILESNC(CC(C(=O)O)C(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO5/c8-7(9,10)4(12)2(5(13)14)1-3(11)6(15)16/h2-4,12H,1,11H2,(H,13,14)(H,15,16)
InChIKeyXAMYXOTWXHQIPF-UHFFFAOYSA-N
XLogP-0.59
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid
CID 124634079
(2R,4S)-2,4-diamino-5,5,5-trifluoropentanoic acid
CID 95241054
(2S,3S)-2-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 86654985
(2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid
CID 140641389
(2R)-2-amino-4-hydroxypentanedioic acid
CID 59133640
(2S)-2-amino-4-(114C)methyl(514C)pentanoic acid
CID 10240856
2,4,6-triaminoheptanedioic acid
CID 71362819
(2S)-2-amino-4,4-difluorobutanoic acid;hydrochloride
CID 87593555
2-amino-4-hydroxypentanoic acid
CID 14021586
(2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid
CID 90711804
(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid
CID 39869181
(4S)-2-amino-4,5-dihydroxypentanoic acid
CID 58205958

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid?
The IUPAC name of 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid (CID 43810878) is 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid.
What is the SMILES notation for 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid?
The canonical SMILES for 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid is NC(CC(C(=O)O)C(O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid?
The InChIKey is XAMYXOTWXHQIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO5/c8-7(9,10)4(12)2(5(13)14)1-3(11)6(15)16/h2-4,12H,1,11H2,(H,13,14)(H,15,16).
What are the key properties of 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid?
2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid has a molecular weight of 245.15 g/mol, XLogP of -0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid is sourced from PubChem (CID 43810878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).