3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid

C9H16N2O5S — CID 43466548

IUPAC3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S/c12-8(5-10-3-1-9(13)14)11-7-2-4-17(15,16)6-7/h7,10H,1-6H2,(H,11,12)(H,13,14)
InChIKeyNLQNAUXLGYTUFP-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.65
Rot. Bonds6

About 3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid

3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 43466548) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid
PubChem CID43466548
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S/c12-8(5-10-3-1-9(13)14)11-7-2-4-17(15,16)6-7/h7,10H,1-6H2,(H,11,12)(H,13,14)
InChIKeyNLQNAUXLGYTUFP-UHFFFAOYSA-N
XLogP-1.65
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid with MolForge

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
N-(1,1-dioxothiolan-3-yl)-2-[2-(1,1-dioxothiolan-3-yl)hydrazinyl]acetamide
CID 18801502
3-[[2-(cyclopropylamino)-2-oxoethyl]amino]propanoic acid
CID 43466674
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905
N-(1,1-dioxothiolan-3-yl)-2-(2-morpholin-4-ylethylamino)acetamide
CID 108994771
2-(1,1-dioxothian-4-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110852811
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]butanoic acid
CID 43473310
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455
2-cyclopentylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18777901
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 110673347

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid (CID 43466548) is 3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid is O=C(O)CCNCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is NLQNAUXLGYTUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c12-8(5-10-3-1-9(13)14)11-7-2-4-17(15,16)6-7/h7,10H,1-6H2,(H,11,12)(H,13,14).
What are the key properties of 3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid?
3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 264.30 g/mol, XLogP of -1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 43466548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).