methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate

C13H24F3NO3 — CID 139248285

IUPACmethyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate
SMILESCOC(=O)[C@@H](N[C@H]([C@H](CO)C(C)C)C(F)(F)F)C(C)C
InChIInChI=1S/C13H24F3NO3/c1-7(2)9(6-18)11(13(14,15)16)17-10(8(3)4)12(19)20-5/h7-11,17-18H,6H2,1-5H3/t9-,10+,11-/m1/s1
InChIKeyGOWBJTCCSYHWRS-OUAUKWLOSA-N
MW299.33 g/mol
LogP1.97
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate (PubChem CID 139248285) has the molecular formula C13H24F3NO3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate
PubChem CID139248285
Molecular FormulaC13H24F3NO3
Molecular Weight299.33 g/mol
Exact Mass299.17
IUPAC Namemethyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate
SMILESCOC(=O)[C@@H](N[C@H]([C@H](CO)C(C)C)C(F)(F)F)C(C)C
InChIInChI=1S/C13H24F3NO3/c1-7(2)9(6-18)11(13(14,15)16)17-10(8(3)4)12(19)20-5/h7-11,17-18H,6H2,1-5H3/t9-,10+,11-/m1/s1
InChIKeyGOWBJTCCSYHWRS-OUAUKWLOSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate
CID 139248281
methyl (2S)-4-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
CID 139248282
Methyl (2S,3S)-3-methyl-2-{[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino}pentanoate
CID 139248283
methyl (2S)-4-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
CID 139248286
Methyl (2S,3S)-3-methyl-2-{[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino}pentanoate
CID 139248287
methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate
CID 139248289
methyl (2S)-4-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
CID 139248290
methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
CID 139248291
2-[[(2S,3S)-1,1,1-trifluoro-3,4-dimethylpentan-2-yl]amino]propanoic acid
CID 122577410
methyl 2-[[(2S,3S)-1,1,1-trifluoro-3,4-dimethylpentan-2-yl]amino]propanoate
CID 122577418
N-deshydroxyethyl-N-(3-hydroxypropyl) valine
CID 129849612
methyl (2S)-4-methyl-2-(methylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 13945160

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate (CID 139248285) is methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate is COC(=O)[C@@H](N[C@H]([C@H](CO)C(C)C)C(F)(F)F)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate?
The InChIKey is GOWBJTCCSYHWRS-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H24F3NO3/c1-7(2)9(6-18)11(13(14,15)16)17-10(8(3)4)12(19)20-5/h7-11,17-18H,6H2,1-5H3/t9-,10+,11-/m1/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate has a molecular weight of 299.33 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate is sourced from PubChem (CID 139248285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).