4-[(1,1-dioxothietan-3-yl)amino]butanoic acid

C7H13NO4S — CID 84675160

IUPAC4-[(1,1-dioxothietan-3-yl)amino]butanoic acid
SMILESO=C(O)CCCNC1CS(=O)(=O)C1
InChIInChI=1S/C7H13NO4S/c9-7(10)2-1-3-8-6-4-13(11,12)5-6/h6,8H,1-5H2,(H,9,10)
InChIKeySYJDSMKGBADBAA-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.76
Rot. Bonds5

About 4-[(1,1-dioxothietan-3-yl)amino]butanoic acid

4-[(1,1-dioxothietan-3-yl)amino]butanoic acid (PubChem CID 84675160) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-[(1,1-dioxothietan-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothietan-3-yl)amino]butanoic acid
PubChem CID84675160
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name4-[(1,1-dioxothietan-3-yl)amino]butanoic acid
SMILESO=C(O)CCCNC1CS(=O)(=O)C1
InChIInChI=1S/C7H13NO4S/c9-7(10)2-1-3-8-6-4-13(11,12)5-6/h6,8H,1-5H2,(H,9,10)
InChIKeySYJDSMKGBADBAA-UHFFFAOYSA-N
XLogP-0.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(cycloheptylamino)butanoic acid
CID 43377987
4-(piperidin-4-ylamino)butanoic acid
CID 61020779
4-[3-(cyclohexylamino)propylamino]butanoic acid
CID 135231952
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
4-(spiro[4.5]decan-8-ylamino)butanoic acid
CID 114817440
5-[(3,5-dimethylcyclohexyl)amino]pentanoic acid
CID 103254539
4-[(1,1-dioxothian-3-yl)amino]-N,N-dimethylbutanamide
CID 63923725
4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid
CID 107448290
4-[(4-ethylcycloheptyl)amino]butanoic acid
CID 65083390
5-[(4-ethylcyclohexyl)amino]pentanoic acid
CID 103243784
4-[(2,2,3,3-tetramethylcyclopropyl)amino]butanoic acid
CID 79358752
3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466548

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothietan-3-yl)amino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothietan-3-yl)amino]butanoic acid (CID 84675160) is 4-[(1,1-dioxothietan-3-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothietan-3-yl)amino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothietan-3-yl)amino]butanoic acid is O=C(O)CCCNC1CS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothietan-3-yl)amino]butanoic acid?
The InChIKey is SYJDSMKGBADBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c9-7(10)2-1-3-8-6-4-13(11,12)5-6/h6,8H,1-5H2,(H,9,10).
What are the key properties of 4-[(1,1-dioxothietan-3-yl)amino]butanoic acid?
4-[(1,1-dioxothietan-3-yl)amino]butanoic acid has a molecular weight of 207.25 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothietan-3-yl)amino]butanoic acid is sourced from PubChem (CID 84675160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).