3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid

C15H17N3O7S — CID 4904641

IUPAC3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid
SMILESCC(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)NCCC(=O)O
InChIInChI=1S/C15H17N3O7S/c1-9(14(22)16-7-6-13(20)21)17-12(19)8-18-15(23)10-4-2-3-5-11(10)26(18,24)25/h2-5,9H,6-8H2,1H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyVFTPKUKDUYHWMC-UHFFFAOYSA-N
MW383.38 g/mol
LogP-1.07
Rot. Bonds7

About 3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid

3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid (PubChem CID 4904641) has the molecular formula C15H17N3O7S and a molecular weight of 383.38 g/mol. Its IUPAC name is 3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid
PubChem CID4904641
Molecular FormulaC15H17N3O7S
Molecular Weight383.38 g/mol
Exact Mass383.08
IUPAC Name3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid
SMILESCC(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)NCCC(=O)O
InChIInChI=1S/C15H17N3O7S/c1-9(14(22)16-7-6-13(20)21)17-12(19)8-18-15(23)10-4-2-3-5-11(10)26(18,24)25/h2-5,9H,6-8H2,1H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyVFTPKUKDUYHWMC-UHFFFAOYSA-N
XLogP-1.07
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic 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

N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid
CID 4905307
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775
N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 8708927
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 94020028
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
CID 9290754
N-[2-(4-propan-2-ylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290760
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
N-[1-(oxolan-2-yl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 51079408
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid?
The IUPAC name of 3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid (CID 4904641) is 3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid is CC(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid?
The InChIKey is VFTPKUKDUYHWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7S/c1-9(14(22)16-7-6-13(20)21)17-12(19)8-18-15(23)10-4-2-3-5-11(10)26(18,24)25/h2-5,9H,6-8H2,1H3,(H,16,22)(H,17,19)(H,20,21).
What are the key properties of 3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid?
3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid has a molecular weight of 383.38 g/mol, XLogP of -1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 4904641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).