4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid

C11H16ClNO2S — CID 115220330

IUPAC4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(CNCc1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C11H16ClNO2S/c1-11(2,5-10(14)15)7-13-6-8-3-4-9(12)16-8/h3-4,13H,5-7H2,1-2H3,(H,14,15)
InChIKeyVOBISARTXSPCFI-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.99
Rot. Bonds6

About 4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid

4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid (PubChem CID 115220330) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid
PubChem CID115220330
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(CNCc1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C11H16ClNO2S/c1-11(2,5-10(14)15)7-13-6-8-3-4-9(12)16-8/h3-4,13H,5-7H2,1-2H3,(H,14,15)
InChIKeyVOBISARTXSPCFI-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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103698467
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115220368
N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963416
5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934239
N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-2-morpholin-4-ylpropan-1-amine
CID 28643425
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
3-(5-chlorothiophen-2-yl)-2,2-dimethylpropan-1-ol
CID 66025156
2-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]propanoic acid
CID 103254652
4-[(5-chlorothiophen-2-yl)methylamino]butanamide
CID 60863033
1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246509
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532810

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid (CID 115220330) is 4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid is CC(C)(CNCc1ccc(Cl)s1)CC(=O)O.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid?
The InChIKey is VOBISARTXSPCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-11(2,5-10(14)15)7-13-6-8-3-4-9(12)16-8/h3-4,13H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid?
4-[(5-chlorothiophen-2-yl)methylamino]-3,3-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-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 115220330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).