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

C14H26F3NO3 — CID 139248283

IUPACmethyl (2S,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
SMILESCC[C@H](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-/m0/s1
InChIKeyDGYWJFIWRNCUHE-BJDJZHNGSA-N
MW313.36 g/mol
LogP2.36
Rot. Bonds8

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

methyl (2S,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate (PubChem CID 139248283) has the molecular formula C14H26F3NO3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
PubChem CID139248283
Molecular FormulaC14H26F3NO3
Molecular Weight313.36 g/mol
Exact Mass313.19
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
SMILESCC[C@H](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-/m0/s1
InChIKeyDGYWJFIWRNCUHE-BJDJZHNGSA-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

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Related Compounds

methyl (2S)-3-methyl-2-[[(2S,3R)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate
CID 139248291
methyl 2-(1-methoxypropan-2-ylamino)-3-methylpentanoate
CID 62535658
methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 58583629
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436
methyl 2-[(2-amino-2-methylpentanoyl)amino]-3-methylpentanoate
CID 54928348
methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylpentanoate
CID 81412380
methyl 2-(hex-5-en-2-ylamino)-3-methylpentanoate
CID 104655556
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
CID 86977052

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate (CID 139248283) is methyl (2S,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate is CC[C@H](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,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate?
The InChIKey is DGYWJFIWRNCUHE-BJDJZHNGSA-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-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[[(2S,3S)-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,3S)-3-methyl-2-[[(2S,3S)-1,1,1-trifluoro-3-(hydroxymethyl)-4-methylpentan-2-yl]amino]pentanoate is sourced from PubChem (CID 139248283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).