(2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid

C7H12F3NO6 — CID 87129041

IUPAC(2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.[2H][C@@](C)(N)C(F)(F)F
InChIInChI=1S/C4H6O6.C3H6F3N/c5-1(3(7)8)2(6)4(9)10;1-2(7)3(4,5)6/h1-2,5-6H,(H,7,8)(H,9,10);2H,7H2,1H3/t;2-/m.0/s1/i;2D
InChIKeyPLOKBJQGCLEKMH-RFHPMPFVSA-N
MW264.17 g/mol
LogP-1.23
Rot. Bonds3

About (2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid

(2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid (PubChem CID 87129041) has the molecular formula C7H12F3NO6 and a molecular weight of 264.17 g/mol. Its IUPAC name is (2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid
PubChem CID87129041
Molecular FormulaC7H12F3NO6
Molecular Weight264.17 g/mol
Exact Mass264.07
IUPAC Name(2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.[2H][C@@](C)(N)C(F)(F)F
InChIInChI=1S/C4H6O6.C3H6F3N/c5-1(3(7)8)2(6)4(9)10;1-2(7)3(4,5)6/h1-2,5-6H,(H,7,8)(H,9,10);2H,7H2,1H3/t;2-/m.0/s1/i;2D
InChIKeyPLOKBJQGCLEKMH-RFHPMPFVSA-N
XLogP-1.23
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-3-amino-2-hydroxybutanoic acid
CID 10997015
2,3-dihydroxybutanedioic acid;bis(1-methoxyethanamine)
CID 174560140
2-deuteriooxy-3-hydroxybutanedioic acid
CID 90696293
(2R,3S)-3-amino-2-hydroxy-4-methylpentanoic acid
CID 11701056
(2S,3R)-2-amino-3-deuterio-3-hydroxybutanoic acid
CID 10582778
(3S)-3-amino-2-hydroxy-4-methylpentanoic acid
CID 14503313
2,3-dihydroxy-4-(2-hydroxypropanoyloxy)-4-oxobutanoic acid
CID 88640812
fluoromethane;2-hydroxypropanoic acid
CID 174688580
alumane;2,3-dihydroxybutanedioic acid
CID 173001814
2,3-dihydroxybutanedioic acid;rhodium
CID 88806318
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290
2-hydroxypropanoic acid
CID 87075455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid?
The IUPAC name of (2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid (CID 87129041) is (2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for (2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.[2H][C@@](C)(N)C(F)(F)F.
What is the InChIKey of (2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid?
The InChIKey is PLOKBJQGCLEKMH-RFHPMPFVSA-N. The full InChI is InChI=1S/C4H6O6.C3H6F3N/c5-1(3(7)8)2(6)4(9)10;1-2(7)3(4,5)6/h1-2,5-6H,(H,7,8)(H,9,10);2H,7H2,1H3/t;2-/m.0/s1/i;2D.
What are the key properties of (2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid?
(2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid has a molecular weight of 264.17 g/mol, XLogP of -1.23, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 87129041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).