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

C16H20F3NO4 — CID 95475888

IUPAC(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)O)[C@H](N)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)12(13(21)22)11(20)8-9-6-4-5-7-10(9)16(17,18)19/h4-7,11-12H,8,20H2,1-3H3,(H,21,22)/t11-,12-/m1/s1
InChIKeyGKRJGESBCLDROC-VXGBXAGGSA-N
MW347.33 g/mol
LogP2.62
Rot. Bonds5

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

(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 95475888) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
PubChem CID95475888
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](C(=O)O)[C@H](N)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)12(13(21)22)11(20)8-9-6-4-5-7-10(9)16(17,18)19/h4-7,11-12H,8,20H2,1-3H3,(H,21,22)/t11-,12-/m1/s1
InChIKeyGKRJGESBCLDROC-VXGBXAGGSA-N
XLogP2.62
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905
(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383620
2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol
CID 135188548
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 151721030
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 57376503
4-amino-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 62962954
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylbutanoic acid
CID 53444959
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid (CID 95475888) is (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid is CC(C)(C)OC(=O)[C@@H](C(=O)O)[C@H](N)Cc1ccccc1C(F)(F)F.
What is the InChIKey of (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is GKRJGESBCLDROC-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)12(13(21)22)11(20)8-9-6-4-5-7-10(9)16(17,18)19/h4-7,11-12H,8,20H2,1-3H3,(H,21,22)/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 347.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 95475888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).