3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid

C13H20N2O3S — CID 65245781

IUPAC3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCc1cc(CNC(=O)NC(C)(C)CC(=O)O)sc1C
InChIInChI=1S/C13H20N2O3S/c1-8-5-10(19-9(8)2)7-14-12(18)15-13(3,4)6-11(16)17/h5H,6-7H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyOKDMWGNHJOELGQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.42
Rot. Bonds5

About 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid

3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 65245781) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID65245781
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCc1cc(CNC(=O)NC(C)(C)CC(=O)O)sc1C
InChIInChI=1S/C13H20N2O3S/c1-8-5-10(19-9(8)2)7-14-12(18)15-13(3,4)6-11(16)17/h5H,6-7H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyOKDMWGNHJOELGQ-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-2-(methylamino)propanamide
CID 65241720
3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 64702591
1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312589
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66166580
3-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 114128736
2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570047
2-cyano-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 65244056
3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 64700096
2-chloro-N-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]propanamide
CID 65245641
3-methyl-3-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421030
2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide
CID 107905367
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 79038909

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid (CID 65245781) is 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid is Cc1cc(CNC(=O)NC(C)(C)CC(=O)O)sc1C.
What is the InChIKey of 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is OKDMWGNHJOELGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8-5-10(19-9(8)2)7-14-12(18)15-13(3,4)6-11(16)17/h5H,6-7H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 65245781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).