tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate

C21H33NO4 — CID 164670932

IUPACtert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate
SMILESC=CC(CCCCOCc1ccc(OC)cc1)[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-6-17(19(22)20(23)26-21(2,3)4)9-7-8-14-25-15-16-10-12-18(24-5)13-11-16/h6,10-13,17,19H,1,7-9,14-15,22H2,2-5H3/t17?,19-/m0/s1
InChIKeyIIWYJFDILAMYPE-NNBQYGFHSA-N
MW363.50 g/mol
LogP3.85
Rot. Bonds11

About tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate

tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate (PubChem CID 164670932) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate
PubChem CID164670932
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nametert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate
SMILESC=CC(CCCCOCc1ccc(OC)cc1)[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-6-17(19(22)20(23)26-21(2,3)4)9-7-8-14-25-15-16-10-12-18(24-5)13-11-16/h6,10-13,17,19H,1,7-9,14-15,22H2,2-5H3/t17?,19-/m0/s1
InChIKeyIIWYJFDILAMYPE-NNBQYGFHSA-N
XLogP3.85
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate?
The IUPAC name of tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate (CID 164670932) is tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate is C=CC(CCCCOCc1ccc(OC)cc1)[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate?
The InChIKey is IIWYJFDILAMYPE-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H33NO4/c1-6-17(19(22)20(23)26-21(2,3)4)9-7-8-14-25-15-16-10-12-18(24-5)13-11-16/h6,10-13,17,19H,1,7-9,14-15,22H2,2-5H3/t17?,19-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate?
tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate has a molecular weight of 363.50 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-amino-3-ethenyl-7-[(4-methoxyphenyl)methoxy]heptanoate is sourced from PubChem (CID 164670932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).