2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid

C14H17BrClFN2O3 — CID 175473692

IUPAC2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid
SMILESCCN(C(=O)Cc1c(F)ccc(Cl)c1Br)N(C)C(C)C(=O)O
InChIInChI=1S/C14H17BrClFN2O3/c1-4-19(18(3)8(2)14(21)22)12(20)7-9-11(17)6-5-10(16)13(9)15/h5-6,8H,4,7H2,1-3H3,(H,21,22)
InChIKeyRYFKRCGLFPQSAD-UHFFFAOYSA-N
MW395.66 g/mol
LogP2.95
Rot. Bonds6

About 2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid

2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid (PubChem CID 175473692) has the molecular formula C14H17BrClFN2O3 and a molecular weight of 395.66 g/mol. Its IUPAC name is 2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid
PubChem CID175473692
Molecular FormulaC14H17BrClFN2O3
Molecular Weight395.66 g/mol
Exact Mass394.01
IUPAC Name2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid
SMILESCCN(C(=O)Cc1c(F)ccc(Cl)c1Br)N(C)C(C)C(=O)O
InChIInChI=1S/C14H17BrClFN2O3/c1-4-19(18(3)8(2)14(21)22)12(20)7-9-11(17)6-5-10(16)13(9)15/h5-6,8H,4,7H2,1-3H3,(H,21,22)
InChIKeyRYFKRCGLFPQSAD-UHFFFAOYSA-N
XLogP2.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.66
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid?
The IUPAC name of 2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid (CID 175473692) is 2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid?
The canonical SMILES for 2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid is CCN(C(=O)Cc1c(F)ccc(Cl)c1Br)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid?
The InChIKey is RYFKRCGLFPQSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClFN2O3/c1-4-19(18(3)8(2)14(21)22)12(20)7-9-11(17)6-5-10(16)13(9)15/h5-6,8H,4,7H2,1-3H3,(H,21,22).
What are the key properties of 2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid?
2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid has a molecular weight of 395.66 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-bromo-3-chloro-6-fluorophenyl)acetyl]-ethylamino]-methylamino]propanoic acid is sourced from PubChem (CID 175473692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).