methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate

C16H25NO4 — CID 154560496

IUPACmethyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate
SMILESCOC(=O)CCNC(O)c1ccc(C(O)CC(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-11(2)10-14(18)12-4-6-13(7-5-12)16(20)17-9-8-15(19)21-3/h4-7,11,14,16-18,20H,8-10H2,1-3H3
InChIKeyKQPLMBFCGGWDMR-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.91
Rot. Bonds8

About methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate

methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate (PubChem CID 154560496) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate
PubChem CID154560496
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate
SMILESCOC(=O)CCNC(O)c1ccc(C(O)CC(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-11(2)10-14(18)12-4-6-13(7-5-12)16(20)17-9-8-15(19)21-3/h4-7,11,14,16-18,20H,8-10H2,1-3H3
InChIKeyKQPLMBFCGGWDMR-UHFFFAOYSA-N
XLogP1.91
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
CID 10778043
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
methyl 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate
CID 82347165
4-(1-hydroxy-3-methylbutyl)benzamide
CID 118216553
methyl 2-[[biphenylen-2-yl(hydroxy)methyl]amino]acetate
CID 169199537
1-(4-fluorophenyl)-3-methylbutan-1-ol
CID 60797473
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl 3-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]propanoate
CID 90207580
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate?
The IUPAC name of methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate (CID 154560496) is methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate?
The canonical SMILES for methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate is COC(=O)CCNC(O)c1ccc(C(O)CC(C)C)cc1.
What is the InChIKey of methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate?
The InChIKey is KQPLMBFCGGWDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-11(2)10-14(18)12-4-6-13(7-5-12)16(20)17-9-8-15(19)21-3/h4-7,11,14,16-18,20H,8-10H2,1-3H3.
What are the key properties of methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate?
methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate has a molecular weight of 295.38 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate is sourced from PubChem (CID 154560496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).