3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid

C10H19NO5S — CID 62827097

IUPAC3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid
SMILESCCN(C(C)CC(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H19NO5S/c1-3-11(7(2)4-10(13)14)8-5-17(15,16)6-9(8)12/h7-9,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyOBLNELJVSAMCJX-UHFFFAOYSA-N
MW265.33 g/mol
LogP-0.67
Rot. Bonds5

About 3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid

3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid (PubChem CID 62827097) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid
PubChem CID62827097
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid
SMILESCCN(C(C)CC(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H19NO5S/c1-3-11(7(2)4-10(13)14)8-5-17(15,16)6-9(8)12/h7-9,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyOBLNELJVSAMCJX-UHFFFAOYSA-N
XLogP-0.67
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[carboxymethyl-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 2020058
2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 2020060
2,2'-((4-Hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)azanediyl)diacetic acid
CID 3752952
1-Carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium
CID 5225268
2-[carboxymethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 6357892
2-[(4-Hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid
CID 18801611
4-[(1,1-Dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid
CID 20984717
3-[(1,1-Dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid
CID 20986461
3-[(1,1-Dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid
CID 20990135
3-[(1,1-Dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20992494
4-[(1,1-Dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid
CID 22680369
3-[(1,1-Dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid
CID 22682711

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid (CID 62827097) is 3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid is CCN(C(C)CC(=O)O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid?
The InChIKey is OBLNELJVSAMCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-3-11(7(2)4-10(13)14)8-5-17(15,16)6-9(8)12/h7-9,12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid?
3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid has a molecular weight of 265.33 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid is sourced from PubChem (CID 62827097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).