methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate

C7H13F2NO3 — CID 156577390

IUPACmethyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate
SMILESCOC(=O)[C@@H](N)[C@](C)(CO)C(F)F
InChIInChI=1S/C7H13F2NO3/c1-7(3-11,6(8)9)4(10)5(12)13-2/h4,6,11H,3,10H2,1-2H3/t4-,7+/m1/s1
InChIKeyWKULLTAUVVSBRP-FBCQKBJTSA-N
MW197.18 g/mol
LogP-0.25
Rot. Bonds4

About methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate

methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate (PubChem CID 156577390) has the molecular formula C7H13F2NO3 and a molecular weight of 197.18 g/mol. Its IUPAC name is methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate
PubChem CID156577390
Molecular FormulaC7H13F2NO3
Molecular Weight197.18 g/mol
Exact Mass197.09
IUPAC Namemethyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate
SMILESCOC(=O)[C@@H](N)[C@](C)(CO)C(F)F
InChIInChI=1S/C7H13F2NO3/c1-7(3-11,6(8)9)4(10)5(12)13-2/h4,6,11H,3,10H2,1-2H3/t4-,7+/m1/s1
InChIKeyWKULLTAUVVSBRP-FBCQKBJTSA-N
XLogP-0.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-amino-3-fluoro-3-methylbutanoate
CID 91978307
methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate
CID 157389994
methyl (2S)-2-amino-3,3-difluoropentanoate
CID 131230044
methyl 3,3-difluoro-2-(hydroxymethyl)propanoate
CID 84716544
methyl 2-amino-3,3-dimethylpent-4-enoate
CID 22592920
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585
methyl 2,3,3,4,4-pentafluorobutanoate
CID 20600114
N-(1,1-difluoro-2-methylpropan-2-yl)-2-hydroxyacetamide
CID 130668696
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate?
The IUPAC name of methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate (CID 156577390) is methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate.
What is the SMILES notation for methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate?
The canonical SMILES for methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate is COC(=O)[C@@H](N)[C@](C)(CO)C(F)F.
What is the InChIKey of methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate?
The InChIKey is WKULLTAUVVSBRP-FBCQKBJTSA-N. The full InChI is InChI=1S/C7H13F2NO3/c1-7(3-11,6(8)9)4(10)5(12)13-2/h4,6,11H,3,10H2,1-2H3/t4-,7+/m1/s1.
What are the key properties of methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate?
methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate has a molecular weight of 197.18 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-amino-4,4-difluoro-3-(hydroxymethyl)-3-methylbutanoate is sourced from PubChem (CID 156577390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).