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

C15H21BrN2O3S — CID 122039411

IUPAC2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid
SMILESCSc1cc(Br)ccc1CN(CCNC(C)=O)C(C)C(=O)O
InChIInChI=1S/C15H21BrN2O3S/c1-10(15(20)21)18(7-6-17-11(2)19)9-12-4-5-13(16)8-14(12)22-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJQIXJUUDLPXELX-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.58
Rot. Bonds8

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

2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid (PubChem CID 122039411) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid
PubChem CID122039411
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid
SMILESCSc1cc(Br)ccc1CN(CCNC(C)=O)C(C)C(=O)O
InChIInChI=1S/C15H21BrN2O3S/c1-10(15(20)21)18(7-6-17-11(2)19)9-12-4-5-13(16)8-14(12)22-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyJQIXJUUDLPXELX-UHFFFAOYSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-acetamidoethyl-[(2-bromo-4-fluorophenyl)methyl]amino]propanoic acid
CID 122039140
2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039148
2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid
CID 122039207
2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
CID 122036688
2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid
CID 122039389
2-[2-acetamidoethyl-[(3-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039395
2-[2-acetamidoethyl-[3-(2-methylsulfanylanilino)-3-oxopropyl]amino]propanoic acid
CID 122120506
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120511042
2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid
CID 122039139
2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120592
2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid
CID 136529288

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid (CID 122039411) is 2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid is CSc1cc(Br)ccc1CN(CCNC(C)=O)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid?
The InChIKey is JQIXJUUDLPXELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-10(15(20)21)18(7-6-17-11(2)19)9-12-4-5-13(16)8-14(12)22-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid?
2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid has a molecular weight of 389.32 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 122039411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).