octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate

C18H29NO3 — CID 70400209

IUPACoctan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate
SMILESCCCCCCC(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIInChI=1S/C18H29NO3/c1-4-5-6-7-8-14(2)22-18(21)17(19-3)13-15-9-11-16(20)12-10-15/h9-12,14,17,19-20H,4-8,13H2,1-3H3/t14?,17-/m0/s1
InChIKeyZMLPEAQVDUXXHG-JRZJBTRGSA-N
MW307.43 g/mol
LogP3.42
Rot. Bonds10

About octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate

octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate (PubChem CID 70400209) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate.

Molecular Properties

Compound Nameoctan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate
PubChem CID70400209
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nameoctan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate
SMILESCCCCCCC(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIInChI=1S/C18H29NO3/c1-4-5-6-7-8-14(2)22-18(21)17(19-3)13-15-9-11-16(20)12-10-15/h9-12,14,17,19-20H,4-8,13H2,1-3H3/t14?,17-/m0/s1
InChIKeyZMLPEAQVDUXXHG-JRZJBTRGSA-N
XLogP3.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate?
The IUPAC name of octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate (CID 70400209) is octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate.
What is the SMILES notation for octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate?
The canonical SMILES for octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate is CCCCCCC(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC.
What is the InChIKey of octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate?
The InChIKey is ZMLPEAQVDUXXHG-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H29NO3/c1-4-5-6-7-8-14(2)22-18(21)17(19-3)13-15-9-11-16(20)12-10-15/h9-12,14,17,19-20H,4-8,13H2,1-3H3/t14?,17-/m0/s1.
What are the key properties of octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate?
octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate has a molecular weight of 307.43 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate is sourced from PubChem (CID 70400209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).