3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid

C14H21NO3 — CID 122044452

IUPAC3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid
SMILESCOCCC(C)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-11(8-9-18-2)15-13-5-3-4-12(10-13)6-7-14(16)17/h3-5,10-11,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyJEFLYIVTWMAFKQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.54
Rot. Bonds8

About 3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid

3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid (PubChem CID 122044452) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid
PubChem CID122044452
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid
SMILESCOCCC(C)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-11(8-9-18-2)15-13-5-3-4-12(10-13)6-7-14(16)17/h3-5,10-11,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyJEFLYIVTWMAFKQ-UHFFFAOYSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 122044389
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
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CID 122044482
3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid
CID 122044525
3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
CID 122044483
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
4-(4-methoxybutan-2-ylamino)pyridine-2-carboxylic acid
CID 64606104
3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid
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4-[3-(methoxymethyl)anilino]pentan-1-ol
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3-(methoxymethyl)-N-(1-methoxypropan-2-yl)aniline
CID 62534298
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CID 28759682

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid (CID 122044452) is 3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid is COCCC(C)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid?
The InChIKey is JEFLYIVTWMAFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(8-9-18-2)15-13-5-3-4-12(10-13)6-7-14(16)17/h3-5,10-11,15H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid?
3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid is sourced from PubChem (CID 122044452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).