3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid

C13H23NO3S — CID 83146199

IUPAC3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid
SMILESCCN(C(=O)CC1CCSCC1)C(C)CC(=O)O
InChIInChI=1S/C13H23NO3S/c1-3-14(10(2)8-13(16)17)12(15)9-11-4-6-18-7-5-11/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyOVMACDZXDBTOOB-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.23
Rot. Bonds6

About 3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid

3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid (PubChem CID 83146199) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid
PubChem CID83146199
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid
SMILESCCN(C(=O)CC1CCSCC1)C(C)CC(=O)O
InChIInChI=1S/C13H23NO3S/c1-3-14(10(2)8-13(16)17)12(15)9-11-4-6-18-7-5-11/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyOVMACDZXDBTOOB-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid (CID 83146199) is 3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid is CCN(C(=O)CC1CCSCC1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid?
The InChIKey is OVMACDZXDBTOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-14(10(2)8-13(16)17)12(15)9-11-4-6-18-7-5-11/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid?
3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 83146199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).