methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate

C17H27NO3 — CID 82347627

IUPACmethyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate
SMILESCCC(C)NC(CC(=O)OC)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H27NO3/c1-6-13(4)18-15(10-16(19)21-5)17(20)14-8-7-11(2)12(3)9-14/h7-9,13,15,17-18,20H,6,10H2,1-5H3
InChIKeyOYVVLBWQPCVZDS-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.66
Rot. Bonds7

About methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate

methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate (PubChem CID 82347627) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate
PubChem CID82347627
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate
SMILESCCC(C)NC(CC(=O)OC)C(O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H27NO3/c1-6-13(4)18-15(10-16(19)21-5)17(20)14-8-7-11(2)12(3)9-14/h7-9,13,15,17-18,20H,6,10H2,1-5H3
InChIKeyOYVVLBWQPCVZDS-UHFFFAOYSA-N
XLogP2.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate
CID 82349758
2-(butan-2-ylamino)-1-(3,4-dimethylphenyl)propan-1-ol
CID 82312487
methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235819
methyl 3-(4-methoxy-3-methylphenyl)-4-methylpentanoate
CID 112508803
1-(4-methoxy-3-methylphenyl)-2-(propan-2-ylamino)butan-1-ol
CID 82313813
methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
CID 82347684
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592
4-[[1-(3,4-dimethylphenyl)-1-hydroxybutan-2-yl]amino]butanoic acid
CID 82312568
methyl 3-(butan-2-ylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoate
CID 82348976
1-(3,4-dimethylphenyl)-2-methoxypropan-1-ol
CID 79617741
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate
CID 82348869

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate?
The IUPAC name of methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate (CID 82347627) is methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate.
What is the SMILES notation for methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate?
The canonical SMILES for methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate is CCC(C)NC(CC(=O)OC)C(O)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate?
The InChIKey is OYVVLBWQPCVZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-13(4)18-15(10-16(19)21-5)17(20)14-8-7-11(2)12(3)9-14/h7-9,13,15,17-18,20H,6,10H2,1-5H3.
What are the key properties of methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate?
methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate has a molecular weight of 293.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate is sourced from PubChem (CID 82347627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).