(2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid

C8H13F2NO5 — CID 129108430

IUPAC(2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid
SMILESCOC(=O)N[C@H](C(=O)O)[C@@H](C)COC(F)F
InChIInChI=1S/C8H13F2NO5/c1-4(3-16-7(9)10)5(6(12)13)11-8(14)15-2/h4-5,7H,3H2,1-2H3,(H,11,14)(H,12,13)/t4-,5-/m0/s1
InChIKeyOCPCKHNKJDWOMG-WHFBIAKZSA-N
MW241.19 g/mol
LogP0.67
Rot. Bonds6

About (2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid

(2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 129108430) has the molecular formula C8H13F2NO5 and a molecular weight of 241.19 g/mol. Its IUPAC name is (2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid
PubChem CID129108430
Molecular FormulaC8H13F2NO5
Molecular Weight241.19 g/mol
Exact Mass241.08
IUPAC Name(2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid
SMILESCOC(=O)N[C@H](C(=O)O)[C@@H](C)COC(F)F
InChIInChI=1S/C8H13F2NO5/c1-4(3-16-7(9)10)5(6(12)13)11-8(14)15-2/h4-5,7H,3H2,1-2H3,(H,11,14)(H,12,13)/t4-,5-/m0/s1
InChIKeyOCPCKHNKJDWOMG-WHFBIAKZSA-N
XLogP0.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-((methoxycarbonyl)amino)-3-methylbutanoic acid
CID 10942966
2-((Methoxycarbonyl)amino)-3-methylbutanoic acid
CID 13821101
N-Carbethoxy-L-valine
CID 13221302
Boc-D,L-4,4,4-trifluorovaline
CID 11231050
(2S)-2-(((tert-butoxy)carbonyl)amino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 26599218
2-((tert-Butoxycarbonyl)amino)-2-(oxetan-3-yl)acetic acid
CID 71742184
(2R)-2-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 44717554
2-{[(Tert-butoxy)carbonyl]amino}-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 64146463
lithium(1+) (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxy-3-methylbutanoate
CID 165916025
(2R,3S)-2-((tert-Butoxycarbonyl)amino)-4,4,4-trifluoro-3-methylbutanoic acid
CID 11587124
tert-butyl (2R)-3,3-difluoro-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 177853102
Butoxycarbonyl-d-valine
CID 88196203

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid (CID 129108430) is (2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid is COC(=O)N[C@H](C(=O)O)[C@@H](C)COC(F)F.
What is the InChIKey of (2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is OCPCKHNKJDWOMG-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H13F2NO5/c1-4(3-16-7(9)10)5(6(12)13)11-8(14)15-2/h4-5,7H,3H2,1-2H3,(H,11,14)(H,12,13)/t4-,5-/m0/s1.
What are the key properties of (2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid?
(2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 241.19 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-(difluoromethoxy)-2-(methoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 129108430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).