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

C16H23NO4 — CID 67485224

IUPACmethyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCC(C)CO)cc1
InChIInChI=1S/C16H23NO4/c1-12(11-18)3-4-13-5-7-14(8-6-13)16(20)17-10-9-15(19)21-2/h5-8,12,18H,3-4,9-11H2,1-2H3,(H,17,20)
InChIKeyFHPZJKNCMDXJSN-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.54
Rot. Bonds8

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

methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate (PubChem CID 67485224) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate
PubChem CID67485224
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCC(C)CO)cc1
InChIInChI=1S/C16H23NO4/c1-12(11-18)3-4-13-5-7-14(8-6-13)16(20)17-10-9-15(19)21-2/h5-8,12,18H,3-4,9-11H2,1-2H3,(H,17,20)
InChIKeyFHPZJKNCMDXJSN-UHFFFAOYSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate
CID 67486259
methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate
CID 67485995
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
CID 144633275
4-(hydroxymethyl)-N-(5-hydroxy-4-methylpentyl)benzamide
CID 106155019
methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate
CID 67485298
N-(4-hydroxy-3-methylbutyl)benzamide
CID 130383332
methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride
CID 119277502
methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate
CID 58352957
methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
CID 67485632
methyl 3-[[4-(4-methoxyphenoxy)benzoyl]amino]propanoate
CID 46989444
4-bromo-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862163
4-fluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862038

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate (CID 67485224) is methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(CCC(C)CO)cc1.
What is the InChIKey of methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate?
The InChIKey is FHPZJKNCMDXJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(11-18)3-4-13-5-7-14(8-6-13)16(20)17-10-9-15(19)21-2/h5-8,12,18H,3-4,9-11H2,1-2H3,(H,17,20).
What are the key properties of methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate?
methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate has a molecular weight of 293.36 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate is sourced from PubChem (CID 67485224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).