2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid

C18H21ClN2O3S — CID 122039264

IUPAC2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid
SMILESCC(=O)NCCN(Cc1ccc(-c2ccc(Cl)cc2)s1)C(C)C(=O)O
InChIInChI=1S/C18H21ClN2O3S/c1-12(18(23)24)21(10-9-20-13(2)22)11-16-7-8-17(25-16)14-3-5-15(19)6-4-14/h3-8,12H,9-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyVQWDHXSRUZBRSY-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.48
Rot. Bonds8

About 2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid

2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid (PubChem CID 122039264) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid
PubChem CID122039264
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid
SMILESCC(=O)NCCN(Cc1ccc(-c2ccc(Cl)cc2)s1)C(C)C(=O)O
InChIInChI=1S/C18H21ClN2O3S/c1-12(18(23)24)21(10-9-20-13(2)22)11-16-7-8-17(25-16)14-3-5-15(19)6-4-14/h3-8,12H,9-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyVQWDHXSRUZBRSY-UHFFFAOYSA-N
XLogP3.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039148
2-[2-acetamidoethyl(1-benzothiophen-2-ylmethyl)amino]propanoic acid
CID 122039139
2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120620
2-[2-acetamidoethyl-[(3-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039395
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-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid
CID 122120587
2-[2-acetamidoethyl-[(5-phenoxyfuran-2-yl)methyl]amino]propanoic acid
CID 122039391
2-(4-chlorophenyl)-5-(2-methylpropyl)thiophene
CID 169286654
2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid
CID 122120519
2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid
CID 122039411
2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120592

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid (CID 122039264) is 2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid is CC(=O)NCCN(Cc1ccc(-c2ccc(Cl)cc2)s1)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid?
The InChIKey is VQWDHXSRUZBRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-12(18(23)24)21(10-9-20-13(2)22)11-16-7-8-17(25-16)14-3-5-15(19)6-4-14/h3-8,12H,9-11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid?
2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid has a molecular weight of 380.90 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 122039264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).