(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid

C8H14F3NO3 — CID 134423704

IUPAC(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(CCO)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-5(7(14)15)12(2)6(3-4-13)8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,14,15)/t5-,6?/m0/s1
InChIKeySTIBNTPDTFRMGT-ZBHICJROSA-N
MW229.20 g/mol
LogP0.70
Rot. Bonds5

About (2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid

(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid (PubChem CID 134423704) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is (2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
PubChem CID134423704
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(CCO)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-5(7(14)15)12(2)6(3-4-13)8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,14,15)/t5-,6?/m0/s1
InChIKeySTIBNTPDTFRMGT-ZBHICJROSA-N
XLogP0.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[Bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoic acid
CID 23364172
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
(2S)-2-[methyl(1,1,1-trifluorobutan-2-yl)amino]propanoic acid
CID 134423882
1-[Methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid
CID 145202543
2-[Methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 145202628
(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
CID 150946959
2-[Ethyl(methyl)amino]-4,4-difluorobutanoic acid
CID 169911819
Methyl 4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoate;hydrochloride
CID 174688025
2,2'-[(1-Hydroxybutan-2-yl)azanediyl]diacetic acid
CID 15465224
2-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 54961978
2-[Butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 54961980
2-[Butan-2-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 60833101

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid (CID 134423704) is (2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid is C[C@@H](C(=O)O)N(C)C(CCO)C(F)(F)F.
What is the InChIKey of (2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid?
The InChIKey is STIBNTPDTFRMGT-ZBHICJROSA-N. The full InChI is InChI=1S/C8H14F3NO3/c1-5(7(14)15)12(2)6(3-4-13)8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,14,15)/t5-,6?/m0/s1.
What are the key properties of (2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid?
(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid has a molecular weight of 229.20 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 134423704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).