3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid

C13H19NO3S — CID 115186262

IUPAC3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid
SMILESCc1ccsc1CN(C)C(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H19NO3S/c1-8(2)11(13(16)17)12(15)14(4)7-10-9(3)5-6-18-10/h5-6,8,11H,7H2,1-4H3,(H,16,17)
InChIKeyNZUZLOMPZMCWMV-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.37
Rot. Bonds5

About 3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid

3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid (PubChem CID 115186262) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid
PubChem CID115186262
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid
SMILESCc1ccsc1CN(C)C(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H19NO3S/c1-8(2)11(13(16)17)12(15)14(4)7-10-9(3)5-6-18-10/h5-6,8,11H,7H2,1-4H3,(H,16,17)
InChIKeyNZUZLOMPZMCWMV-UHFFFAOYSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 62668717
3-chloro-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 62729258
N,2-dimethyl-3-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 79201552
4-hydroxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
CID 79200842
3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186248
2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 54870095
2-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 60718810
1,3-dimethyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 115169307
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-sulfanylpropanamide
CID 115167982
3-hydroxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115139250
N-methyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 60651297
4-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 60939275

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid (CID 115186262) is 3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid is Cc1ccsc1CN(C)C(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid?
The InChIKey is NZUZLOMPZMCWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8(2)11(13(16)17)12(15)14(4)7-10-9(3)5-6-18-10/h5-6,8,11H,7H2,1-4H3,(H,16,17).
What are the key properties of 3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid?
3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid is sourced from PubChem (CID 115186262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).