3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid

C14H20FNO3 — CID 60838993

IUPAC3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCOc1ccc(F)cc1CN(CCC(=O)O)C(C)C
InChIInChI=1S/C14H20FNO3/c1-10(2)16(7-6-14(17)18)9-11-8-12(15)4-5-13(11)19-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyIURFVOXNRTWFGJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.52
Rot. Bonds7

About 3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid

3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 60838993) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
PubChem CID60838993
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCOc1ccc(F)cc1CN(CCC(=O)O)C(C)C
InChIInChI=1S/C14H20FNO3/c1-10(2)16(7-6-14(17)18)9-11-8-12(15)4-5-13(11)19-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyIURFVOXNRTWFGJ-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60840517
3-[ethyl-[(5-fluoro-2-methoxyphenyl)methyl]amino]butanoic acid
CID 62827812
4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 104792716
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 114055340
3-[[2-(2-methoxy-5-methylphenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60830398
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
5-(5-fluoro-2-methoxyphenyl)hexanoic acid
CID 112512385

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid (CID 60838993) is 3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid is COc1ccc(F)cc1CN(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is IURFVOXNRTWFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-10(2)16(7-6-14(17)18)9-11-8-12(15)4-5-13(11)19-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60838993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).