pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate

C12H20N2O4S2 — CID 155389340

IUPACpentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate
SMILESCCCCCOC(=O)C(N)CNS(=O)(=O)c1ccsc1
InChIInChI=1S/C12H20N2O4S2/c1-2-3-4-6-18-12(15)11(13)8-14-20(16,17)10-5-7-19-9-10/h5,7,9,11,14H,2-4,6,8,13H2,1H3
InChIKeyFIDBGCLIBRAQNM-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.09
Rot. Bonds9

About pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate

pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate (PubChem CID 155389340) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namepentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate
PubChem CID155389340
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Namepentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate
SMILESCCCCCOC(=O)C(N)CNS(=O)(=O)c1ccsc1
InChIInChI=1S/C12H20N2O4S2/c1-2-3-4-6-18-12(15)11(13)8-14-20(16,17)10-5-7-19-9-10/h5,7,9,11,14H,2-4,6,8,13H2,1H3
InChIKeyFIDBGCLIBRAQNM-UHFFFAOYSA-N
XLogP1.09
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate 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

pentyl 2-amino-4-methylsulfonylbutanoate
CID 61302912
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
pentyl 2-amino-4-oxopentanoate
CID 154083571
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
N-(methanesulfonamidomethyl)thiophene-3-sulfonamide
CID 90789852
decyl 2-aminobutanoate
CID 5124907
hexyl 2-amino-4-oxopentanoate
CID 87214543
4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate
CID 86742967
heptyl (2R)-2-aminopentanoate
CID 107565724
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl 2-aminopentanoate
CID 61302463
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614

Frequently Asked Questions

What is the IUPAC name of pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate?
The IUPAC name of pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate (CID 155389340) is pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate.
What is the SMILES notation for pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate?
The canonical SMILES for pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate is CCCCCOC(=O)C(N)CNS(=O)(=O)c1ccsc1.
What is the InChIKey of pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate?
The InChIKey is FIDBGCLIBRAQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-2-3-4-6-18-12(15)11(13)8-14-20(16,17)10-5-7-19-9-10/h5,7,9,11,14H,2-4,6,8,13H2,1H3.
What are the key properties of pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate?
pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate has a molecular weight of 320.44 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-amino-3-(thiophen-3-ylsulfonylamino)propanoate is sourced from PubChem (CID 155389340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).