2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid

C13H19NO5S — CID 43362323

IUPAC2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(S(=O)(=O)NC(C)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C13H19NO5S/c1-8(2)19-12-6-5-11(7-9(12)3)20(17,18)14-10(4)13(15)16/h5-8,10,14H,1-4H3,(H,15,16)
InChIKeyNRKCVIHPCBHJGH-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.53
Rot. Bonds6

About 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid

2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid (PubChem CID 43362323) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
PubChem CID43362323
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(S(=O)(=O)NC(C)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C13H19NO5S/c1-8(2)19-12-6-5-11(7-9(12)3)20(17,18)14-10(4)13(15)16/h5-8,10,14H,1-4H3,(H,15,16)
InChIKeyNRKCVIHPCBHJGH-UHFFFAOYSA-N
XLogP1.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid
CID 43470047
3-methyl-N-propan-2-yl-4-propan-2-yloxybenzenesulfonamide
CID 60764228
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
CID 6462452
N-hydroxy-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 82294732
(2R)-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 42254919
methyl 2-[(4-methoxy-3-methylphenyl)sulfonylamino]propanoate
CID 54937802
N-ethyl-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 43258959
N-[1-(hydroxymethyl)cyclobutyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 115903060
ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetate
CID 60817410
N-(3-hydroxybutyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 64911448
N-methyl-2-[4-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]phenyl]acetamide
CID 87026713
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid (CID 43362323) is 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid is Cc1cc(S(=O)(=O)NC(C)C(=O)O)ccc1OC(C)C.
What is the InChIKey of 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is NRKCVIHPCBHJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-8(2)19-12-6-5-11(7-9(12)3)20(17,18)14-10(4)13(15)16/h5-8,10,14H,1-4H3,(H,15,16).
What are the key properties of 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid?
2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 43362323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).