3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid

C10H17N3O4S2 — CID 106331954

IUPAC3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCS(=O)(=O)NCCCNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C10H17N3O4S2/c1-19(16,17)12-6-2-5-11-10-13-8(7-18-10)3-4-9(14)15/h7,12H,2-6H2,1H3,(H,11,13)(H,14,15)
InChIKeyGCAUBJLOHKJVPM-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.51
Rot. Bonds9

About 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 106331954) has the molecular formula C10H17N3O4S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID106331954
Molecular FormulaC10H17N3O4S2
Molecular Weight307.40 g/mol
Exact Mass307.07
IUPAC Name3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCS(=O)(=O)NCCCNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C10H17N3O4S2/c1-19(16,17)12-6-2-5-11-10-13-8(7-18-10)3-4-9(14)15/h7,12H,2-6H2,1H3,(H,11,13)(H,14,15)
InChIKeyGCAUBJLOHKJVPM-UHFFFAOYSA-N
XLogP0.51
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoate
CID 106331960
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907
3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103488416
3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485952
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487564
3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488181
3-[2-(2-pyrazol-1-ylethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487121
3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106044682
methyl 2-[2-(methanesulfonamido)ethylamino]-1,3-thiazole-4-carboxylate
CID 115423580
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid (CID 106331954) is 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid is CS(=O)(=O)NCCCNc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is GCAUBJLOHKJVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S2/c1-19(16,17)12-6-2-5-11-10-13-8(7-18-10)3-4-9(14)15/h7,12H,2-6H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 307.40 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 106331954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).