2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid

C14H18BrClN2O3 — CID 122039148

IUPAC2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid
SMILESCC(=O)NCCN(Cc1ccc(Cl)cc1Br)C(C)C(=O)O
InChIInChI=1S/C14H18BrClN2O3/c1-9(14(20)21)18(6-5-17-10(2)19)8-11-3-4-12(16)7-13(11)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyHGFPVWAKCUCQPO-UHFFFAOYSA-N
MW377.67 g/mol
LogP2.51
Rot. Bonds7

About 2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid

2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid (PubChem CID 122039148) has the molecular formula C14H18BrClN2O3 and a molecular weight of 377.67 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid
PubChem CID122039148
Molecular FormulaC14H18BrClN2O3
Molecular Weight377.67 g/mol
Exact Mass376.02
IUPAC Name2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid
SMILESCC(=O)NCCN(Cc1ccc(Cl)cc1Br)C(C)C(=O)O
InChIInChI=1S/C14H18BrClN2O3/c1-9(14(20)21)18(6-5-17-10(2)19)8-11-3-4-12(16)7-13(11)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyHGFPVWAKCUCQPO-UHFFFAOYSA-N
XLogP2.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-acetamidoethyl-[(3-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039395
2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid
CID 122039411
2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid
CID 122039207
2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid
CID 122039389
2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid
CID 122039264
2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid
CID 122120519
2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid
CID 122120587
2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid
CID 122039139
2-[2-acetamidoethyl-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]amino]propanoic acid
CID 122039378
2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 122120515
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510811
2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426116

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid (CID 122039148) is 2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid is CC(=O)NCCN(Cc1ccc(Cl)cc1Br)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid?
The InChIKey is HGFPVWAKCUCQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O3/c1-9(14(20)21)18(6-5-17-10(2)19)8-11-3-4-12(16)7-13(11)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid?
2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid has a molecular weight of 377.67 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 122039148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).