2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid

C15H21FN2O3 — CID 122039389

IUPAC2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid
SMILESCC(=O)NCCN(Cc1cc(F)ccc1C)C(C)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-10-4-5-14(16)8-13(10)9-18(11(2)15(20)21)7-6-17-12(3)19/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyRCVCAHNTCZDPMV-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.55
Rot. Bonds7

About 2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid

2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid (PubChem CID 122039389) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid
PubChem CID122039389
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid
SMILESCC(=O)NCCN(Cc1cc(F)ccc1C)C(C)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-10-4-5-14(16)8-13(10)9-18(11(2)15(20)21)7-6-17-12(3)19/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyRCVCAHNTCZDPMV-UHFFFAOYSA-N
XLogP1.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-acetamidoethyl-[(2-bromo-4-fluorophenyl)methyl]amino]propanoic acid
CID 122039140
2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid
CID 122039207
2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid
CID 122039411
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid
CID 122039378
2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039148
2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 122120515
2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid
CID 122120526
2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid
CID 122039139
2-[2-acetamidoethyl-[(3-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039395
2-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115970192
2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120620

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid (CID 122039389) is 2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid is CC(=O)NCCN(Cc1cc(F)ccc1C)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid?
The InChIKey is RCVCAHNTCZDPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-10-4-5-14(16)8-13(10)9-18(11(2)15(20)21)7-6-17-12(3)19/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid?
2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid has a molecular weight of 296.34 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 122039389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).