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

C14H26F3NO3 — CID 139248291

IUPACmethyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
SMILESCCC(C)[C@H](N[C@@H]([C@H](CO)C(C)C)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H26F3NO3/c1-6-9(4)11(13(20)21-5)18-12(14(15,16)17)10(7-19)8(2)3/h8-12,18-19H,6-7H2,1-5H3/t9?,10-,11+,12+/m1/s1
InChIKeyDGYWJFIWRNCUHE-WSWARRKISA-N
MW313.36 g/mol
LogP2.36
Rot. Bonds8

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

methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate (PubChem CID 139248291) has the molecular formula C14H26F3NO3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
PubChem CID139248291
Molecular FormulaC14H26F3NO3
Molecular Weight313.36 g/mol
Exact Mass313.19
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
SMILESCCC(C)[C@H](N[C@@H]([C@H](CO)C(C)C)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H26F3NO3/c1-6-9(4)11(13(20)21-5)18-12(14(15,16)17)10(7-19)8(2)3/h8-12,18-19H,6-7H2,1-5H3/t9?,10-,11+,12+/m1/s1
InChIKeyDGYWJFIWRNCUHE-WSWARRKISA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate 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)-3-methyl-2-[[(2R,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]butanoate
CID 139248285
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
(2S)-4-methyl-2-[(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 93416184
methyl (2S)-4-methyl-2-[(2,2,2-trifluoroethyl)amino]pentanoate
CID 93416526
ethane;(2S,4R)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid
CID 142165623
ethane;(2S,4S)-5,5,5-trifluoro-4-methyl-2-(methylamino)pentanoic acid
CID 142165626

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate (CID 139248291) is methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate is CCC(C)[C@H](N[C@@H]([C@H](CO)C(C)C)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate?
The InChIKey is DGYWJFIWRNCUHE-WSWARRKISA-N. The full InChI is InChI=1S/C14H26F3NO3/c1-6-9(4)11(13(20)21-5)18-12(14(15,16)17)10(7-19)8(2)3/h8-12,18-19H,6-7H2,1-5H3/t9?,10-,11+,12+/m1/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate?
methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate has a molecular weight of 313.36 g/mol, XLogP of 2.36, 8 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-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate is sourced from PubChem (CID 139248291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).