(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid

C14H17F3N2O5 — CID 125457933

IUPAC(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H](O)c1ncccc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(23)19-9(11(21)22)10(20)8-7(14(15,16)17)5-4-6-18-8/h4-6,9-10,20H,1-3H3,(H,19,23)(H,21,22)/t9-,10+/m1/s1
InChIKeyMUOMRGXYFTVXBC-ZJUUUORDSA-N
MW350.29 g/mol
LogP2.11
Rot. Bonds4

About (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid

(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid (PubChem CID 125457933) has the molecular formula C14H17F3N2O5 and a molecular weight of 350.29 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid
PubChem CID125457933
Molecular FormulaC14H17F3N2O5
Molecular Weight350.29 g/mol
Exact Mass350.11
IUPAC Name(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H](O)c1ncccc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(23)19-9(11(21)22)10(20)8-7(14(15,16)17)5-4-6-18-8/h4-6,9-10,20H,1-3H3,(H,19,23)(H,21,22)/t9-,10+/m1/s1
InChIKeyMUOMRGXYFTVXBC-ZJUUUORDSA-N
XLogP2.11
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid with MolForge

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Related Compounds

(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 125458568
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid
CID 124654287
tert-butyl (2R,3R)-2-amino-3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]propanoate
CID 125456376
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864494
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864496
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
(2R,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176473
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
tert-butyl N-[1-(3-hydroxy-2-pyridinyl)ethyl]carbamate
CID 140527519
(2S,3R)-3-hydroxy-3-(6-methoxy-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458291
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 118862880

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid?
The IUPAC name of (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid (CID 125457933) is (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid?
The canonical SMILES for (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H](O)c1ncccc1C(F)(F)F.
What is the InChIKey of (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid?
The InChIKey is MUOMRGXYFTVXBC-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(23)19-9(11(21)22)10(20)8-7(14(15,16)17)5-4-6-18-8/h4-6,9-10,20H,1-3H3,(H,19,23)(H,21,22)/t9-,10+/m1/s1.
What are the key properties of (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid?
(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid has a molecular weight of 350.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 125457933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).