4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid

C11H16ClNO2S — CID 122084444

IUPAC4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccsc1Cl)C(=O)O
InChIInChI=1S/C11H16ClNO2S/c1-11(2,10(14)15)4-5-13-7-8-3-6-16-9(8)12/h3,6,13H,4-5,7H2,1-2H3,(H,14,15)
InChIKeyYWMLIWRFRISWBJ-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.99
Rot. Bonds6

About 4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid

4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122084444) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122084444
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccsc1Cl)C(=O)O
InChIInChI=1S/C11H16ClNO2S/c1-11(2,10(14)15)4-5-13-7-8-3-6-16-9(8)12/h3,6,13H,4-5,7H2,1-2H3,(H,14,15)
InChIKeyYWMLIWRFRISWBJ-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127365
4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127354
4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127085
4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127005
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127304
4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid
CID 115220996
4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127216
4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122126863
4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126997
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127045
4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126742

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid (CID 122084444) is 4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1ccsc1Cl)C(=O)O.
What is the InChIKey of 4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is YWMLIWRFRISWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-11(2,10(14)15)4-5-13-7-8-3-6-16-9(8)12/h3,6,13H,4-5,7H2,1-2H3,(H,14,15).
What are the key properties of 4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid?
4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 261.77 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122084444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).