4-amino-3-(3-methylthiophen-2-yl)butanoic acid

C9H13NO2S — CID 15696513

IUPAC4-amino-3-(3-methylthiophen-2-yl)butanoic acid
SMILESCc1ccsc1C(CN)CC(=O)O
InChIInChI=1S/C9H13NO2S/c1-6-2-3-13-9(6)7(5-10)4-8(11)12/h2-3,7H,4-5,10H2,1H3,(H,11,12)
InChIKeyMYDYIPWUDSWFAE-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.57
Rot. Bonds4

About 4-amino-3-(3-methylthiophen-2-yl)butanoic acid

4-amino-3-(3-methylthiophen-2-yl)butanoic acid (PubChem CID 15696513) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-amino-3-(3-methylthiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-(3-methylthiophen-2-yl)butanoic acid
PubChem CID15696513
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name4-amino-3-(3-methylthiophen-2-yl)butanoic acid
SMILESCc1ccsc1C(CN)CC(=O)O
InChIInChI=1S/C9H13NO2S/c1-6-2-3-13-9(6)7(5-10)4-8(11)12/h2-3,7H,4-5,10H2,1H3,(H,11,12)
InChIKeyMYDYIPWUDSWFAE-UHFFFAOYSA-N
XLogP1.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-methylthiophen-2-yl)butanoic acid?
The IUPAC name of 4-amino-3-(3-methylthiophen-2-yl)butanoic acid (CID 15696513) is 4-amino-3-(3-methylthiophen-2-yl)butanoic acid.
What is the SMILES notation for 4-amino-3-(3-methylthiophen-2-yl)butanoic acid?
The canonical SMILES for 4-amino-3-(3-methylthiophen-2-yl)butanoic acid is Cc1ccsc1C(CN)CC(=O)O.
What is the InChIKey of 4-amino-3-(3-methylthiophen-2-yl)butanoic acid?
The InChIKey is MYDYIPWUDSWFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6-2-3-13-9(6)7(5-10)4-8(11)12/h2-3,7H,4-5,10H2,1H3,(H,11,12).
What are the key properties of 4-amino-3-(3-methylthiophen-2-yl)butanoic acid?
4-amino-3-(3-methylthiophen-2-yl)butanoic acid has a molecular weight of 199.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-methylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 15696513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).