[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate

C15H23NO3 — CID 121462537

IUPAC[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate
SMILESCCC[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccccc1
InChIInChI=1S/C15H23NO3/c1-4-8-14(19-15(17)11(2)16)12(3)18-13-9-6-5-7-10-13/h5-7,9-12,14H,4,8,16H2,1-3H3/t11-,12-,14+/m0/s1
InChIKeyGJIOECBTOBHTNR-SGMGOOAPSA-N
MW265.35 g/mol
LogP2.51
Rot. Bonds7

About [(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate

[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate (PubChem CID 121462537) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is [(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate
PubChem CID121462537
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate
SMILESCCC[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccccc1
InChIInChI=1S/C15H23NO3/c1-4-8-14(19-15(17)11(2)16)12(3)18-13-9-6-5-7-10-13/h5-7,9-12,14H,4,8,16H2,1-3H3/t11-,12-,14+/m0/s1
InChIKeyGJIOECBTOBHTNR-SGMGOOAPSA-N
XLogP2.51
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S)-3-phenoxy-1-propoxybutan-2-yl] (2S)-2-aminopropanoate
CID 121462710
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate
CID 121462545
4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
CID 159281256
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
5-phenoxyoctan-4-yl 2-methyl-3-oxobutanoate
CID 141300967
[(3R,4S)-4-phenoxypent-1-en-3-yl] (2S)-2-aminopropanoate
CID 121462770
3-methylhexan-2-yloxybenzene
CID 150585965
[(2S)-1-cyclohexyl-2-phenoxypropyl] (2S)-2-aminopropanoate
CID 137444928
3-phenoxybutan-2-yl carbamate
CID 67862078
2-phenoxypentaneperoxoic acid
CID 18459699
4-O-tert-butyl 1-O-[(2S,3R)-2-phenoxypentan-3-yl] (2R)-2-methylbutanedioate
CID 162021505
1-phenoxybutyl propanoate
CID 139884705

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate (CID 121462537) is [(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate is CCC[C@@H](OC(=O)[C@H](C)N)[C@H](C)Oc1ccccc1.
What is the InChIKey of [(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate?
The InChIKey is GJIOECBTOBHTNR-SGMGOOAPSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-8-14(19-15(17)11(2)16)12(3)18-13-9-6-5-7-10-13/h5-7,9-12,14H,4,8,16H2,1-3H3/t11-,12-,14+/m0/s1.
What are the key properties of [(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate?
[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate has a molecular weight of 265.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121462537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).