methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate

C16H25NO3 — CID 12019148

IUPACmethyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate
SMILESCOC(=O)[C@@H](O)[C@@H](CC(C)C)N[C@H](C)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-11(2)10-14(15(18)16(19)20-4)17-12(3)13-8-6-5-7-9-13/h5-9,11-12,14-15,17-18H,10H2,1-4H3/t12-,14-,15+/m1/s1
InChIKeyZEBAYIFLNQZLMG-YUELXQCFSA-N
MW279.38 g/mol
LogP2.29
Rot. Bonds7

About methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate

methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate (PubChem CID 12019148) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate
PubChem CID12019148
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate
SMILESCOC(=O)[C@@H](O)[C@@H](CC(C)C)N[C@H](C)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-11(2)10-14(15(18)16(19)20-4)17-12(3)13-8-6-5-7-9-13/h5-9,11-12,14-15,17-18H,10H2,1-4H3/t12-,14-,15+/m1/s1
InChIKeyZEBAYIFLNQZLMG-YUELXQCFSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate with MolForge

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Related Compounds

methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
methyl 3-hydroxy-2-methyl-5-phenylhexanoate
CID 62394189
methyl (2R)-2-[[(2S)-2-hydroxy-4-methylpentanoyl]amino]-2-phenylacetate
CID 10660316
methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
(2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol
CID 70991072
methyl 3-chloro-2-hydroxy-3-phenylpropanoate
CID 20606306
[(2R,3R)-3-hydroxy-3-(2-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]propyl] acetate
CID 10688744
3-methoxy-2-(1-phenylethylamino)propanamide
CID 115774804
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
3-methyl-1-phenyl-N-(1-phenylethyl)butan-1-amine
CID 43081295
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351399

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate?
The IUPAC name of methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate (CID 12019148) is methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate.
What is the SMILES notation for methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate?
The canonical SMILES for methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate is COC(=O)[C@@H](O)[C@@H](CC(C)C)N[C@H](C)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate?
The InChIKey is ZEBAYIFLNQZLMG-YUELXQCFSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)10-14(15(18)16(19)20-4)17-12(3)13-8-6-5-7-9-13/h5-9,11-12,14-15,17-18H,10H2,1-4H3/t12-,14-,15+/m1/s1.
What are the key properties of methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate?
methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate has a molecular weight of 279.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-hydroxy-5-methyl-3-[[(1R)-1-phenylethyl]amino]hexanoate is sourced from PubChem (CID 12019148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).