2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid

C9H17NO4S — CID 2857846

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyRBOIPJZEHYCNSP-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.13
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid

2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid (PubChem CID 2857846) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid
PubChem CID2857846
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyRBOIPJZEHYCNSP-UHFFFAOYSA-N
XLogP-0.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid (CID 2857846) is 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid is CC(C)C(NC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid?
The InChIKey is RBOIPJZEHYCNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h6-8,10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid?
2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 2857846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).