3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid

C13H17NO4S — CID 60838391

IUPAC3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
SMILESO=C(O)CCN(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO4S/c15-13(16)6-8-14(11-4-2-1-3-5-11)12-7-9-19(17,18)10-12/h1-5,12H,6-10H2,(H,15,16)
InChIKeyCGXDHUABJUVLTQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.15
Rot. Bonds5

About 3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid

3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid (PubChem CID 60838391) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
PubChem CID60838391
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
SMILESO=C(O)CCN(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO4S/c15-13(16)6-8-14(11-4-2-1-3-5-11)12-7-9-19(17,18)10-12/h1-5,12H,6-10H2,(H,15,16)
InChIKeyCGXDHUABJUVLTQ-UHFFFAOYSA-N
XLogP1.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
3-(N-(1-propan-2-ylpiperidin-4-yl)anilino)propanoic acid
CID 65059132
3-(N-(3-methoxycyclobutyl)anilino)propanoic acid
CID 106824286
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-ethyl-N-phenylpropanamide
CID 113121660
2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 64587954
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-phenyladamantane-1-carbohydrazide
CID 7689997
3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22686856
3-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-phenylpropanamide
CID 113140540
2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059735

Frequently Asked Questions

What is the IUPAC name of 3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid?
The IUPAC name of 3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid (CID 60838391) is 3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid.
What is the SMILES notation for 3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid?
The canonical SMILES for 3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid is O=C(O)CCN(c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid?
The InChIKey is CGXDHUABJUVLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)6-8-14(11-4-2-1-3-5-11)12-7-9-19(17,18)10-12/h1-5,12H,6-10H2,(H,15,16).
What are the key properties of 3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid?
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid is sourced from PubChem (CID 60838391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).