2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid

C12H19N3O6S2 — CID 119241417

IUPAC2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid
SMILESCc1noc(C)c1S(=O)(=O)NC(C)C(=O)NCCSCC(=O)O
InChIInChI=1S/C12H19N3O6S2/c1-7-11(9(3)21-14-7)23(19,20)15-8(2)12(18)13-4-5-22-6-10(16)17/h8,15H,4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyIGPCHGAGFODFSL-UHFFFAOYSA-N
MW365.43 g/mol
LogP-0.11
Rot. Bonds9

About 2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid

2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119241417) has the molecular formula C12H19N3O6S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid
PubChem CID119241417
Molecular FormulaC12H19N3O6S2
Molecular Weight365.43 g/mol
Exact Mass365.07
IUPAC Name2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid
SMILESCc1noc(C)c1S(=O)(=O)NC(C)C(=O)NCCSCC(=O)O
InChIInChI=1S/C12H19N3O6S2/c1-7-11(9(3)21-14-7)23(19,20)15-8(2)12(18)13-4-5-22-6-10(16)17/h8,15H,4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyIGPCHGAGFODFSL-UHFFFAOYSA-N
XLogP-0.11
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(methylamino)ethyl]propanamide
CID 119501278
(2R)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]propanoic acid
CID 119243729
(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 51925027
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192641
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
CID 55940777
(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 39996838
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 55937487
cis-(1S,3R)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]cyclopentane-1-carboxylic acid
CID 120676458
(2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid
CID 119372302
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]propanamide
CID 55941738
N-[(2R)-1-hydroxypropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 79027700
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119461302

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid (CID 119241417) is 2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid is Cc1noc(C)c1S(=O)(=O)NC(C)C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is IGPCHGAGFODFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O6S2/c1-7-11(9(3)21-14-7)23(19,20)15-8(2)12(18)13-4-5-22-6-10(16)17/h8,15H,4-6H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 365.43 g/mol, XLogP of -0.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).