4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid

C14H19NO3 — CID 117376411

IUPAC4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)ccc1C1CC1
InChIInChI=1S/C14H19NO3/c1-18-13-8-10(12(15)6-7-14(16)17)4-5-11(13)9-2-3-9/h4-5,8-9,12H,2-3,6-7,15H2,1H3,(H,16,17)
InChIKeyQMKPUJTWKKWMTE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.44
Rot. Bonds6

About 4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid

4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid (PubChem CID 117376411) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid
PubChem CID117376411
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)ccc1C1CC1
InChIInChI=1S/C14H19NO3/c1-18-13-8-10(12(15)6-7-14(16)17)4-5-11(13)9-2-3-9/h4-5,8-9,12H,2-3,6-7,15H2,1H3,(H,16,17)
InChIKeyQMKPUJTWKKWMTE-UHFFFAOYSA-N
XLogP2.44
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911
4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117496275
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid
CID 117482648
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
4-amino-4-(3-cyclopentylphenyl)butanoic acid
CID 117371345
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
(5R)-5-amino-5-[3-methoxy-4-(2-methylpropoxy)phenyl]pentanoic acid
CID 165351774
4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid
CID 117494216

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid (CID 117376411) is 4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid is COc1cc(C(N)CCC(=O)O)ccc1C1CC1.
What is the InChIKey of 4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid?
The InChIKey is QMKPUJTWKKWMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-13-8-10(12(15)6-7-14(16)17)4-5-11(13)9-2-3-9/h4-5,8-9,12H,2-3,6-7,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid?
4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117376411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).