2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid

C13H25NO4S — CID 60840580

IUPAC2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
SMILESCCCCCCCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO4S/c1-2-3-4-5-6-8-14(10-13(15)16)12-7-9-19(17,18)11-12/h12H,2-11H2,1H3,(H,15,16)
InChIKeyXRYQRBJUOMRBCY-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.53
Rot. Bonds9

About 2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid (PubChem CID 60840580) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
PubChem CID60840580
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
SMILESCCCCCCCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO4S/c1-2-3-4-5-6-8-14(10-13(15)16)12-7-9-19(17,18)11-12/h12H,2-11H2,1H3,(H,15,16)
InChIKeyXRYQRBJUOMRBCY-UHFFFAOYSA-N
XLogP1.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide
CID 78823697
2-[cyclopentyl(nonyl)amino]acetic acid
CID 60835084
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
CID 114473118
2-[(1,1-dioxothiolan-3-yl)-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60838538
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804
2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65253632
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62312163
2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 54918049
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid (CID 60840580) is 2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid is CCCCCCCN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid?
The InChIKey is XRYQRBJUOMRBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-2-3-4-5-6-8-14(10-13(15)16)12-7-9-19(17,18)11-12/h12H,2-11H2,1H3,(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid has a molecular weight of 291.41 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid is sourced from PubChem (CID 60840580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).