methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate

C16H25NO4 — CID 70496026

IUPACmethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)C(N)C(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-11(2)16(17)14(18)10-21-13-7-4-12(5-8-13)6-9-15(19)20-3/h4-5,7-8,11,14,16,18H,6,9-10,17H2,1-3H3
InChIKeyNQIKHBLKUAUGBW-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.52
Rot. Bonds8

About methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate

methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate (PubChem CID 70496026) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate
PubChem CID70496026
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)C(N)C(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-11(2)16(17)14(18)10-21-13-7-4-12(5-8-13)6-9-15(19)20-3/h4-5,7-8,11,14,16,18H,6,9-10,17H2,1-3H3
InChIKeyNQIKHBLKUAUGBW-UHFFFAOYSA-N
XLogP1.52
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
methyl 2-[4-[(2R)-2-aminopropoxy]phenyl]acetate
CID 22867083
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 3-(4-but-2-enoxyphenyl)propanoate
CID 71395339
3-[4-(2-methylpropoxy)phenyl]propanehydrazide
CID 164513636
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate (CID 70496026) is methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate is COC(=O)CCc1ccc(OCC(O)C(N)C(C)C)cc1.
What is the InChIKey of methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate?
The InChIKey is NQIKHBLKUAUGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-11(2)16(17)14(18)10-21-13-7-4-12(5-8-13)6-9-15(19)20-3/h4-5,7-8,11,14,16,18H,6,9-10,17H2,1-3H3.
What are the key properties of methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate?
methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate has a molecular weight of 295.38 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]propanoate is sourced from PubChem (CID 70496026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).