4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid

C11H16ClNO2S — CID 115220002

IUPAC4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN(C)Cc1ccc(Cl)s1
InChIInChI=1S/C11H16ClNO2S/c1-8(5-11(14)15)6-13(2)7-9-3-4-10(12)16-9/h3-4,8H,5-7H2,1-2H3,(H,14,15)
InChIKeyQXUCSCMPEMDZMI-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.94
Rot. Bonds6

About 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid

4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid (PubChem CID 115220002) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
PubChem CID115220002
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN(C)Cc1ccc(Cl)s1
InChIInChI=1S/C11H16ClNO2S/c1-8(5-11(14)15)6-13(2)7-9-3-4-10(12)16-9/h3-4,8H,5-7H2,1-2H3,(H,14,15)
InChIKeyQXUCSCMPEMDZMI-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid
CID 115256176
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate
CID 65474202
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 9294268
N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 65232938
(1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine
CID 112736530
3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid
CID 106036883
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 78793300
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 78973111
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 60937566
1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine
CID 112555955
N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-2-phenylpropane-1,3-diamine
CID 61438822

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid (CID 115220002) is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid is CC(CC(=O)O)CN(C)Cc1ccc(Cl)s1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid?
The InChIKey is QXUCSCMPEMDZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-8(5-11(14)15)6-13(2)7-9-3-4-10(12)16-9/h3-4,8H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid?
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid has a molecular weight of 261.77 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 115220002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).