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

C11H19NO3S — CID 110837502

IUPAC4-[[2-(thian-3-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CC1CCCSC1
InChIInChI=1S/C11H19NO3S/c13-10(12-5-1-4-11(14)15)7-9-3-2-6-16-8-9/h9H,1-8H2,(H,12,13)(H,14,15)
InChIKeyITBIXRGYWWPRKO-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.50
Rot. Bonds6

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

4-[[2-(thian-3-yl)acetyl]amino]butanoic acid (PubChem CID 110837502) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 4-[[2-(thian-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(thian-3-yl)acetyl]amino]butanoic acid
PubChem CID110837502
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name4-[[2-(thian-3-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CC1CCCSC1
InChIInChI=1S/C11H19NO3S/c13-10(12-5-1-4-11(14)15)7-9-3-2-6-16-8-9/h9H,1-8H2,(H,12,13)(H,14,15)
InChIKeyITBIXRGYWWPRKO-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(thian-3-ylmethylcarbamoylamino)propanoic acid
CID 117235193
5-(thiolan-3-ylmethylamino)pentanoic acid
CID 107296968
5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297414
7-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]heptanoic acid
CID 120524020
6-(3-cyclopentylpropanoylamino)hexanoic acid
CID 16784943
7-(3-cyclopentylpropanoylamino)heptanoic acid
CID 24697400
4-[[2-(4-phenylcyclohexyl)acetyl]amino]butanoic acid
CID 119170948
4-(cyclohexylmethylamino)butanoic acid
CID 24705289
2-cyclobutyl-N-(3-hydroxypropyl)acetamide
CID 103799929
6-(4-cyclopentylbutanoylamino)hexanoic acid
CID 119220158
N-(3-bromopropyl)-2-cyclobutylacetamide
CID 103164386
N-(3-aminopropyl)-2-cyclopentylacetamide
CID 24706958

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(thian-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(thian-3-yl)acetyl]amino]butanoic acid (CID 110837502) is 4-[[2-(thian-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(thian-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(thian-3-yl)acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)CC1CCCSC1.
What is the InChIKey of 4-[[2-(thian-3-yl)acetyl]amino]butanoic acid?
The InChIKey is ITBIXRGYWWPRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c13-10(12-5-1-4-11(14)15)7-9-3-2-6-16-8-9/h9H,1-8H2,(H,12,13)(H,14,15).
What are the key properties of 4-[[2-(thian-3-yl)acetyl]amino]butanoic acid?
4-[[2-(thian-3-yl)acetyl]amino]butanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(thian-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 110837502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).