ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate

C19H33NO5 — CID 145356356

IUPACethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate
SMILESCC.COCCCOc1cc(CC(C(=O)OC)C(C)N)ccc1OC
InChIInChI=1S/C17H27NO5.C2H6/c1-12(18)14(17(19)22-4)10-13-6-7-15(21-3)16(11-13)23-9-5-8-20-2;1-2/h6-7,11-12,14H,5,8-10,18H2,1-4H3;1-2H3
InChIKeyRJJIJTFPOFNLMR-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.82
Rot. Bonds10

About ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate

ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate (PubChem CID 145356356) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate
PubChem CID145356356
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Nameethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate
SMILESCC.COCCCOc1cc(CC(C(=O)OC)C(C)N)ccc1OC
InChIInChI=1S/C17H27NO5.C2H6/c1-12(18)14(17(19)22-4)10-13-6-7-15(21-3)16(11-13)23-9-5-8-20-2;1-2/h6-7,11-12,14H,5,8-10,18H2,1-4H3;1-2H3
InChIKeyRJJIJTFPOFNLMR-UHFFFAOYSA-N
XLogP2.82
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
CID 53486195
4-[4-methoxy-3-(3-methoxypropoxy)phenyl]butan-2-amine
CID 118279248
[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
CID 123390795
[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 68773291
methyl 2-amino-3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propanoate
CID 170884561
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
CID 11325823
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037
4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 143806313
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922
8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide
CID 141057465
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
CID 22865673

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate?
The IUPAC name of ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate (CID 145356356) is ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate.
What is the SMILES notation for ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate?
The canonical SMILES for ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate is CC.COCCCOc1cc(CC(C(=O)OC)C(C)N)ccc1OC.
What is the InChIKey of ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate?
The InChIKey is RJJIJTFPOFNLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5.C2H6/c1-12(18)14(17(19)22-4)10-13-6-7-15(21-3)16(11-13)23-9-5-8-20-2;1-2/h6-7,11-12,14H,5,8-10,18H2,1-4H3;1-2H3.
What are the key properties of ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate?
ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate has a molecular weight of 355.48 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate is sourced from PubChem (CID 145356356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).