2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid

C17H24FN3O4 — CID 122120515

IUPAC2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)NCc1ccc(C)c(F)c1)C(C)C(=O)O
InChIInChI=1S/C17H24FN3O4/c1-11-4-5-14(8-15(11)18)9-20-16(23)10-21(12(2)17(24)25)7-6-19-13(3)22/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeySKJDUJXUNLBGEK-UHFFFAOYSA-N
MW353.39 g/mol
LogP0.66
Rot. Bonds9

About 2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid

2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid (PubChem CID 122120515) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
PubChem CID122120515
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Name2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)NCc1ccc(C)c(F)c1)C(C)C(=O)O
InChIInChI=1S/C17H24FN3O4/c1-11-4-5-14(8-15(11)18)9-20-16(23)10-21(12(2)17(24)25)7-6-19-13(3)22/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeySKJDUJXUNLBGEK-UHFFFAOYSA-N
XLogP0.66
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 111488603
2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid
CID 122039389
2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 43467079
2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid
CID 122120523
2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120592
N-[(3-fluoro-4-methylphenyl)methyl]-2-(methylamino)acetamide
CID 43388450
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695391
2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid
CID 122120587
2-[(3-fluoro-4-methylphenyl)methylcarbamoylamino]-N-propan-2-ylacetamide
CID 17417817
2-[2-acetamidoethyl-[(2-bromo-4-fluorophenyl)methyl]amino]propanoic acid
CID 122039140
N-[(3-fluoro-4-methylphenyl)methyl]-2-[(2-hydroxycyclopentyl)methyl-methylamino]acetamide
CID 109398197
3-(ethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 62833982

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid (CID 122120515) is 2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid is CC(=O)NCCN(CC(=O)NCc1ccc(C)c(F)c1)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is SKJDUJXUNLBGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-11-4-5-14(8-15(11)18)9-20-16(23)10-21(12(2)17(24)25)7-6-19-13(3)22/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25).
What are the key properties of 2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid?
2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 353.39 g/mol, XLogP of 0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122120515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).