2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid

C9H17NO4S — CID 172799102

IUPAC2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid
SMILESCCC(CNC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-2-7(9(11)12)6-10-8-4-3-5-15(8,13)14/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyQPNUVXQDYMIOOY-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.22
Rot. Bonds5

About 2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid

2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid (PubChem CID 172799102) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid
PubChem CID172799102
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid
SMILESCCC(CNC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-2-7(9(11)12)6-10-8-4-3-5-15(8,13)14/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyQPNUVXQDYMIOOY-UHFFFAOYSA-N
XLogP0.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1,1-Dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 103242602
3-[(1,1-Dioxothiolane-3-carbonyl)amino]propanoic acid
CID 43354837
3-[(1,1-Dioxothiolane-3-carbonyl)amino]butanoic acid
CID 43360919
3-[(1,1-Dioxothiolan-3-yl)amino]butanoic acid
CID 43536573
3-[(1,1-Dioxothiolan-3-yl)amino]-2-methylpropanoic acid
CID 43538367
2-Methyl-3-(3-methylsulfonylpropylamino)propanoic acid
CID 61019848
4-[(1,1-Dioxothiolan-3-yl)methylamino]butanoic acid
CID 61057440
Methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoate
CID 61057546
3-[(1,1-Dioxothiolan-3-yl)methylamino]butanoic acid
CID 61057547
3-[(1,1-Dioxothiolan-3-yl)methylamino]propanoic acid
CID 61057550
Methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoate
CID 61057551
Methyl 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methylpropanoate
CID 61057649

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid (CID 172799102) is 2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid is CCC(CNC1CCCS1(=O)=O)C(=O)O.
What is the InChIKey of 2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid?
The InChIKey is QPNUVXQDYMIOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-2-7(9(11)12)6-10-8-4-3-5-15(8,13)14/h7-8,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid?
2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-2-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 172799102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).