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

C14H20FNO2 — CID 114055340

IUPAC3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(F)c(CN(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C14H20FNO2/c1-10(2)16(7-6-14(17)18)9-12-8-11(3)4-5-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyKPWMFXXBACAFIX-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.82
Rot. Bonds6

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

3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 114055340) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
PubChem CID114055340
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCc1ccc(F)c(CN(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C14H20FNO2/c1-10(2)16(7-6-14(17)18)9-12-8-11(3)4-5-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyKPWMFXXBACAFIX-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
2-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115880050
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
3-[(2-ethylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057399
5-[(5-amino-2-fluorophenyl)methyl-propan-2-ylamino]pentanoic acid
CID 59419163
3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985
2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 114055345
3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 119207310
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid (CID 114055340) is 3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid is Cc1ccc(F)c(CN(CCC(=O)O)C(C)C)c1.
What is the InChIKey of 3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is KPWMFXXBACAFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10(2)16(7-6-14(17)18)9-12-8-11(3)4-5-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid?
3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 114055340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).