2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C10H15NO4S — CID 62312163

IUPAC2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC#CCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO4S/c1-2-3-5-11(7-10(12)13)9-4-6-16(14,15)8-9/h9H,4-8H2,1H3,(H,12,13)
InChIKeyOAHZSCSGEDCXDZ-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.42
Rot. Bonds4

About 2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 62312163) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID62312163
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC#CCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO4S/c1-2-3-5-11(7-10(12)13)9-4-6-16(14,15)8-9/h9H,4-8H2,1H3,(H,12,13)
InChIKeyOAHZSCSGEDCXDZ-UHFFFAOYSA-N
XLogP-0.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
2-[(1,1-dioxothiolan-3-yl)-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60838538
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
CID 114473118
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65253632
2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65498230
2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid
CID 60839895
2-[(1,1-dioxothiolan-3-yl)-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65059016
2-[(1,1-dioxothiolan-3-yl)-(3-ethoxy-2-hydroxypropyl)amino]acetic acid
CID 63931578
2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid
CID 60838544
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540

Frequently Asked Questions

What is the IUPAC name of 2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 62312163) is 2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is CC#CCN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is OAHZSCSGEDCXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-2-3-5-11(7-10(12)13)9-4-6-16(14,15)8-9/h9H,4-8H2,1H3,(H,12,13).
What are the key properties of 2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 245.30 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 62312163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).