ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate

C16H25NO3 — CID 102303295

IUPACethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate
SMILESCCC[C@@H](CC(=O)OCC)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-3-8-14(11-16(19)20-4-2)17-15(12-18)13-9-6-5-7-10-13/h5-7,9-10,14-15,17-18H,3-4,8,11-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyCTMFDBCRYRYJKY-GJZGRUSLSA-N
MW279.38 g/mol
LogP2.43
Rot. Bonds9

About ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate

ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate (PubChem CID 102303295) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate
PubChem CID102303295
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate
SMILESCCC[C@@H](CC(=O)OCC)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-3-8-14(11-16(19)20-4-2)17-15(12-18)13-9-6-5-7-10-13/h5-7,9-10,14-15,17-18H,3-4,8,11-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyCTMFDBCRYRYJKY-GJZGRUSLSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(heptan-4-ylamino)-2-phenylethanol
CID 55160187
ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate
CID 102303294
ethyl 3-anilinohexanoate
CID 10354056
(2S)-2-phenyl-2-(1-phenylbutylamino)ethanol
CID 103783978
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
ethyl (3R)-3-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-3-phenylpropanoate
CID 16726269
ethyl 2-(1-phenylpropylamino)acetate
CID 60811471
ethyl 3-(4-methylanilino)hexanoate
CID 155464444
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol
CID 15449405
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate?
The IUPAC name of ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate (CID 102303295) is ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate.
What is the SMILES notation for ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate?
The canonical SMILES for ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate is CCC[C@@H](CC(=O)OCC)N[C@@H](CO)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate?
The InChIKey is CTMFDBCRYRYJKY-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-8-14(11-16(19)20-4-2)17-15(12-18)13-9-6-5-7-10-13/h5-7,9-10,14-15,17-18H,3-4,8,11-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate?
ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate has a molecular weight of 279.38 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]hexanoate is sourced from PubChem (CID 102303295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).