(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid

C16H20F3NO5 — CID 167481279

IUPAC(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid
SMILESC[C@@H](OC(C)(C)C(F)(F)F)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H20F3NO5/c1-10(25-15(2,3)16(17,18)19)12(13(21)22)20-14(23)24-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,20,23)(H,21,22)/t10-,12+/m1/s1
InChIKeyKRAFFFXNYBTRHX-PWSUYJOCSA-N
MW363.33 g/mol
LogP3.11
Rot. Bonds7

About (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid

(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid (PubChem CID 167481279) has the molecular formula C16H20F3NO5 and a molecular weight of 363.33 g/mol. Its IUPAC name is (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid
PubChem CID167481279
Molecular FormulaC16H20F3NO5
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Name(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid
SMILESC[C@@H](OC(C)(C)C(F)(F)F)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H20F3NO5/c1-10(25-15(2,3)16(17,18)19)12(13(21)22)20-14(23)24-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,20,23)(H,21,22)/t10-,12+/m1/s1
InChIKeyKRAFFFXNYBTRHX-PWSUYJOCSA-N
XLogP3.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid with MolForge

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Related Compounds

(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
N-cyclohexylcyclohexanamine;3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18316111
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
benzyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]carbamate
CID 162467549
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid?
The IUPAC name of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid (CID 167481279) is (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid is C[C@@H](OC(C)(C)C(F)(F)F)[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid?
The InChIKey is KRAFFFXNYBTRHX-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H20F3NO5/c1-10(25-15(2,3)16(17,18)19)12(13(21)22)20-14(23)24-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,20,23)(H,21,22)/t10-,12+/m1/s1.
What are the key properties of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid?
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid has a molecular weight of 363.33 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid is sourced from PubChem (CID 167481279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).