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

C17H27NO3 — CID 82349758

IUPACmethyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate
SMILESCCC(C)NC(CC(=O)OC)C(O)c1ccc(C)cc1C
InChIInChI=1S/C17H27NO3/c1-6-13(4)18-15(10-16(19)21-5)17(20)14-8-7-11(2)9-12(14)3/h7-9,13,15,17-18,20H,6,10H2,1-5H3
InChIKeyXEJQIPUXEKOZAN-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.66
Rot. Bonds7

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

methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate (PubChem CID 82349758) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate
PubChem CID82349758
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate
SMILESCCC(C)NC(CC(=O)OC)C(O)c1ccc(C)cc1C
InChIInChI=1S/C17H27NO3/c1-6-13(4)18-15(10-16(19)21-5)17(20)14-8-7-11(2)9-12(14)3/h7-9,13,15,17-18,20H,6,10H2,1-5H3
InChIKeyXEJQIPUXEKOZAN-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 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
CID 82349770
methyl 3-(butan-2-ylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoate
CID 82347627
4-(2,4-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349733
methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
CID 82349613
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62393854
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
2-(butan-2-ylamino)-2-(2,5-dimethylphenyl)acetic acid
CID 54977951
4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349563
methyl 3-[1-(2,4-dimethylphenyl)ethylamino]propanoate
CID 43139725

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate?
The IUPAC name of methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate (CID 82349758) is methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate.
What is the SMILES notation for methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate?
The canonical SMILES for methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate is CCC(C)NC(CC(=O)OC)C(O)c1ccc(C)cc1C.
What is the InChIKey of methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate?
The InChIKey is XEJQIPUXEKOZAN-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)9-12(14)3/h7-9,13,15,17-18,20H,6,10H2,1-5H3.
What are the key properties of methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate?
methyl 3-(butan-2-ylamino)-4-(2,4-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-(2,4-dimethylphenyl)-4-hydroxybutanoate is sourced from PubChem (CID 82349758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).