(2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid

C13H22F6N2O5 — CID 159284824

IUPAC(2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
SMILESCCCN(CCC(F)(F)F)[C@@H](CCO)C(=O)O.N[C@H](C(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO3.C3H4F3NO2/c1-2-5-14(6-4-10(11,12)13)8(3-7-15)9(16)17;4-3(5,6)1(7)2(8)9/h8,15H,2-7H2,1H3,(H,16,17);1H,7H2,(H,8,9)/t8-;1-/m01/s1
InChIKeyKZJMUVMTPZQRLT-DIODGNPBSA-N
MW400.32 g/mol
LogP1.45
Rot. Bonds9

About (2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid

(2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid (PubChem CID 159284824) has the molecular formula C13H22F6N2O5 and a molecular weight of 400.32 g/mol. Its IUPAC name is (2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
PubChem CID159284824
Molecular FormulaC13H22F6N2O5
Molecular Weight400.32 g/mol
Exact Mass400.14
IUPAC Name(2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
SMILESCCCN(CCC(F)(F)F)[C@@H](CCO)C(=O)O.N[C@H](C(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO3.C3H4F3NO2/c1-2-5-14(6-4-10(11,12)13)8(3-7-15)9(16)17;4-3(5,6)1(7)2(8)9/h8,15H,2-7H2,1H3,(H,16,17);1H,7H2,(H,8,9)/t8-;1-/m01/s1
InChIKeyKZJMUVMTPZQRLT-DIODGNPBSA-N
XLogP1.45
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]amino]-4-hydroxybutanoic acid
CID 118624501
(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
CID 150946959
1S-carboxyethyl-N(Me)bAla(3-CF3)-OEt.1S-carboxyethyl-N(Me)bAla(3-CF3)-ol
CID 158514842
(2S)-4-hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 172820704
Methyl 4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoate;hydrochloride
CID 174688025
4-Hydroxy-2-(propylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 175325209
(2S)-4-aminooxy-2-(1,1-difluoroethylamino)butanoic acid
CID 178264430
4-Hydroxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009663
4-Hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55010002
2-(Propylamino)-4-(2,2,3,3-tetrafluoropropoxy)butanoic acid
CID 55143186
2-(Ethylamino)-4-(2,2,3,3-tetrafluoropropoxy)butanoic acid
CID 55143379
2-(Propan-2-ylamino)-4-(2,2,3,3-tetrafluoropropoxy)butanoic acid
CID 55143381

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid?
The IUPAC name of (2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid (CID 159284824) is (2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid?
The canonical SMILES for (2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid is CCCN(CCC(F)(F)F)[C@@H](CCO)C(=O)O.N[C@H](C(=O)O)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid?
The InChIKey is KZJMUVMTPZQRLT-DIODGNPBSA-N. The full InChI is InChI=1S/C10H18F3NO3.C3H4F3NO2/c1-2-5-14(6-4-10(11,12)13)8(3-7-15)9(16)17;4-3(5,6)1(7)2(8)9/h8,15H,2-7H2,1H3,(H,16,17);1H,7H2,(H,8,9)/t8-;1-/m01/s1.
What are the key properties of (2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid?
(2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid has a molecular weight of 400.32 g/mol, XLogP of 1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3,3,3-trifluoropropanoic acid;(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid is sourced from PubChem (CID 159284824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).