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

C9H17NO4S — CID 61057547

IUPAC3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid
SMILESCC(CC(=O)O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-7(4-9(11)12)10-5-8-2-3-15(13,14)6-8/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyNKFWOPDSRUTYQB-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.13
Rot. Bonds5

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

3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid (PubChem CID 61057547) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid
PubChem CID61057547
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid
SMILESCC(CC(=O)O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-7(4-9(11)12)10-5-8-2-3-15(13,14)6-8/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyNKFWOPDSRUTYQB-UHFFFAOYSA-N
XLogP-0.13
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 ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-4-methyl-pentanoic acid
CID 2772258
4-[(1,1-Dioxothiolan-3-yl)amino]butanoic acid
CID 3098776
2-[[(1,1-Dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103231398
2-[[(1,1-Dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 103242602
3,3,3-Trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid
CID 103245062
3-[(1,1-Dioxothiolan-3-yl)amino]propanoic acid
CID 3098775
2-[(1,1-Dioxothiolan-3-yl)amino]-3-methylbutanoic acid
CID 2857846
2-[[(1,1-Dioxothiolan-2-yl)amino]methyl]butanoic acid
CID 172799102
1-[2-(Pentan-3-ylamino)ethylsulfonyl]pyrrolidine-3-carboxylic acid
CID 174164585
1-[2-(Propan-2-ylamino)ethylsulfonyl]pyrrolidine-3-carboxylic acid
CID 174164586
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-3-methylbutanoate
CID 1896880
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid
CID 1896881

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid (CID 61057547) is 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid is CC(CC(=O)O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid?
The InChIKey is NKFWOPDSRUTYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(4-9(11)12)10-5-8-2-3-15(13,14)6-8/h7-8,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid?
3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 61057547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).