ethyl (3S)-6-amino-3-phenylhexanoate

C14H21NO2 — CID 70000941

IUPACethyl (3S)-6-amino-3-phenylhexanoate
SMILESCCOC(=O)C[C@H](CCCN)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-2-17-14(16)11-13(9-6-10-15)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11,15H2,1H3/t13-/m0/s1
InChIKeyMKKOGMDVCNTLLH-ZDUSSCGKSA-N
MW235.33 g/mol
LogP2.46
Rot. Bonds7

About ethyl (3S)-6-amino-3-phenylhexanoate

ethyl (3S)-6-amino-3-phenylhexanoate (PubChem CID 70000941) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl (3S)-6-amino-3-phenylhexanoate.

Molecular Properties

Compound Nameethyl (3S)-6-amino-3-phenylhexanoate
PubChem CID70000941
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl (3S)-6-amino-3-phenylhexanoate
SMILESCCOC(=O)C[C@H](CCCN)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-2-17-14(16)11-13(9-6-10-15)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11,15H2,1H3/t13-/m0/s1
InChIKeyMKKOGMDVCNTLLH-ZDUSSCGKSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
(3S)-7-amino-3-phenylheptanoic acid
CID 70002010
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-phenylhex-5-enoate
CID 11481375
methyl 3-phenylundecanoate
CID 608715
ethyl 4-(carbamoylamino)-3-phenylbutanoate
CID 174939908
ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate
CID 10944846
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118
3-phenylheptanamide
CID 91447364

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-amino-3-phenylhexanoate?
The IUPAC name of ethyl (3S)-6-amino-3-phenylhexanoate (CID 70000941) is ethyl (3S)-6-amino-3-phenylhexanoate.
What is the SMILES notation for ethyl (3S)-6-amino-3-phenylhexanoate?
The canonical SMILES for ethyl (3S)-6-amino-3-phenylhexanoate is CCOC(=O)C[C@H](CCCN)c1ccccc1.
What is the InChIKey of ethyl (3S)-6-amino-3-phenylhexanoate?
The InChIKey is MKKOGMDVCNTLLH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-17-14(16)11-13(9-6-10-15)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11,15H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-6-amino-3-phenylhexanoate?
ethyl (3S)-6-amino-3-phenylhexanoate has a molecular weight of 235.33 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6-amino-3-phenylhexanoate is sourced from PubChem (CID 70000941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).