4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid

C9H17NO4S — CID 61057440

IUPAC4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c11-9(12)2-1-4-10-6-8-3-5-15(13,14)7-8/h8,10H,1-7H2,(H,11,12)
InChIKeyNNVVXXPJXKDCJP-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.12
Rot. Bonds6

About 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid

4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid (PubChem CID 61057440) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid
PubChem CID61057440
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c11-9(12)2-1-4-10-6-8-3-5-15(13,14)7-8/h8,10H,1-7H2,(H,11,12)
InChIKeyNNVVXXPJXKDCJP-UHFFFAOYSA-N
XLogP-0.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.12
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid (CID 61057440) is 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid is O=C(O)CCCNCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid?
The InChIKey is NNVVXXPJXKDCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c11-9(12)2-1-4-10-6-8-3-5-15(13,14)7-8/h8,10H,1-7H2,(H,11,12).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid?
4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 61057440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).