(2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C9H14F3NO4 — CID 170905684

IUPAC(2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C([C@@H](N)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)4(9(10,11)12)5(13)6(14)15/h4-5H,13H2,1-3H3,(H,14,15)/t4?,5-/m1/s1
InChIKeySSLVOOJYXOPRDX-BRJRFNKRSA-N
MW257.21 g/mol
LogP0.92
Rot. Bonds3

About (2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

(2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 170905684) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is (2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID170905684
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name(2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C([C@@H](N)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)4(9(10,11)12)5(13)6(14)15/h4-5H,13H2,1-3H3,(H,14,15)/t4?,5-/m1/s1
InChIKeySSLVOOJYXOPRDX-BRJRFNKRSA-N
XLogP0.92
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;hydrochloride
CID 44717552
(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate
CID 175353458
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067
(2R)-2,5-diamino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 150012151
tert-butyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate
CID 150203117
acetic acid;(3R)-3-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88525633
4-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 87342926
(2R)-2-amino-3-tert-butylbutanedioic acid;methane
CID 87326653
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of (2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 170905684) is (2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for (2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for (2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is CC(C)(C)OC(=O)C([C@@H](N)C(=O)O)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is SSLVOOJYXOPRDX-BRJRFNKRSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)4(9(10,11)12)5(13)6(14)15/h4-5H,13H2,1-3H3,(H,14,15)/t4?,5-/m1/s1.
What are the key properties of (2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
(2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 257.21 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 170905684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).