4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid

C11H17NO3S — CID 103252260

IUPAC4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid
SMILESCc1cc(CNCC(O)CC(=O)O)sc1C
InChIInChI=1S/C11H17NO3S/c1-7-3-10(16-8(7)2)6-12-5-9(13)4-11(14)15/h3,9,12-13H,4-6H2,1-2H3,(H,14,15)
InChIKeyXNSSZVYTXGONAA-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.29
Rot. Bonds6

About 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid

4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid (PubChem CID 103252260) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid
PubChem CID103252260
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid
SMILESCc1cc(CNCC(O)CC(=O)O)sc1C
InChIInChI=1S/C11H17NO3S/c1-7-3-10(16-8(7)2)6-12-5-9(13)4-11(14)15/h3,9,12-13H,4-6H2,1-2H3,(H,14,15)
InChIKeyXNSSZVYTXGONAA-UHFFFAOYSA-N
XLogP1.29
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid (CID 103252260) is 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid is Cc1cc(CNCC(O)CC(=O)O)sc1C.
What is the InChIKey of 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
The InChIKey is XNSSZVYTXGONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-7-3-10(16-8(7)2)6-12-5-9(13)4-11(14)15/h3,9,12-13H,4-6H2,1-2H3,(H,14,15).
What are the key properties of 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid has a molecular weight of 243.33 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 103252260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).