3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid

C17H27NO3 — CID 82350952

IUPAC3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid
SMILESCCC(C)NC(CC(=O)O)Cc1c(C)cc(OC)cc1C
InChIInChI=1S/C17H27NO3/c1-6-13(4)18-14(10-17(19)20)9-16-11(2)7-15(21-5)8-12(16)3/h7-8,13-14,18H,6,9-10H2,1-5H3,(H,19,20)
InChIKeyOPVZGOIVNMUZCK-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.09
Rot. Bonds8

About 3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid

3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid (PubChem CID 82350952) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid
PubChem CID82350952
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid
SMILESCCC(C)NC(CC(=O)O)Cc1c(C)cc(OC)cc1C
InChIInChI=1S/C17H27NO3/c1-6-13(4)18-14(10-17(19)20)9-16-11(2)7-15(21-5)8-12(16)3/h7-8,13-14,18H,6,9-10H2,1-5H3,(H,19,20)
InChIKeyOPVZGOIVNMUZCK-UHFFFAOYSA-N
XLogP3.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxy-2,6-dimethylphenyl)-3-(methylamino)butanoic acid
CID 82350962
3-(butan-2-ylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350646
methyl 4-(4-methoxy-2,6-dimethylphenyl)-3-(methylamino)butanoate
CID 82351560
3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 82351137
methyl 2-(butan-2-ylamino)-2-(3,5-dimethoxyphenyl)acetate
CID 61024922
1-(4-methoxy-2,6-dimethylphenyl)butan-2-amine
CID 82255191
3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
2-butan-2-yl-4-methoxy-6-methylbenzoic acid
CID 129157723
2-[[1-hydroxy-1-(4-methoxy-2,6-dimethylphenyl)butan-2-yl]amino]acetic acid
CID 82315884
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837
N-butan-2-yl-2,4,6-trimethoxybenzamide
CID 110764612
N-butan-2-yl-2-(3,5-dimethoxyphenoxy)acetamide
CID 78530824

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid?
The IUPAC name of 3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid (CID 82350952) is 3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid?
The canonical SMILES for 3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid is CCC(C)NC(CC(=O)O)Cc1c(C)cc(OC)cc1C.
What is the InChIKey of 3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid?
The InChIKey is OPVZGOIVNMUZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-13(4)18-14(10-17(19)20)9-16-11(2)7-15(21-5)8-12(16)3/h7-8,13-14,18H,6,9-10H2,1-5H3,(H,19,20).
What are the key properties of 3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid?
3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-4-(4-methoxy-2,6-dimethylphenyl)butanoic acid is sourced from PubChem (CID 82350952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).