2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid

C15H16ClNO2S — CID 61001317

IUPAC2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid
SMILESCCC(NCc1cccs1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO2S/c1-2-15(14(18)19,11-5-7-12(16)8-6-11)17-10-13-4-3-9-20-13/h3-9,17H,2,10H2,1H3,(H,18,19)
InChIKeyWAYXOFLBRBIIDA-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.88
Rot. Bonds6

About 2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid

2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid (PubChem CID 61001317) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid
PubChem CID61001317
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid
SMILESCCC(NCc1cccs1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO2S/c1-2-15(14(18)19,11-5-7-12(16)8-6-11)17-10-13-4-3-9-20-13/h3-9,17H,2,10H2,1H3,(H,18,19)
InChIKeyWAYXOFLBRBIIDA-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-2-(2-thiophen-2-ylpropanoylamino)butanoic acid
CID 120977929
2-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)butanamide
CID 60991740
2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001579
2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61002200
2-ethyl-2-(thiophen-2-ylmethylamino)hexanoic acid
CID 63944724
2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001696
2-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropanoyl chloride
CID 117048938
2-(3,4-difluorophenyl)-2-(thiophen-2-ylmethylamino)propanamide
CID 60991456
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-thiophen-2-ylacetamide
CID 47317277
2-(4-chlorophenyl)-2-[[2-(2-methoxyphenyl)acetyl]amino]butanoic acid
CID 120977689
methyl 2-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 54895016
2-(1,3-thiazol-2-yl)-2-(thiophen-2-ylmethylamino)propanoic acid
CID 64991037

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid (CID 61001317) is 2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid is CCC(NCc1cccs1)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid?
The InChIKey is WAYXOFLBRBIIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-2-15(14(18)19,11-5-7-12(16)8-6-11)17-10-13-4-3-9-20-13/h3-9,17H,2,10H2,1H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid?
2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid has a molecular weight of 309.82 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 61001317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).