3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid

C15H23NO4S — CID 60830015

IUPAC3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
SMILESCC(C)c1ccc(S(=O)(=O)N(CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-11(2)13-5-7-14(8-6-13)21(19,20)16(12(3)4)10-9-15(17)18/h5-8,11-12H,9-10H2,1-4H3,(H,17,18)
InChIKeyPONXLVAQRUABAY-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.68
Rot. Bonds7

About 3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid

3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid (PubChem CID 60830015) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
PubChem CID60830015
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
SMILESCC(C)c1ccc(S(=O)(=O)N(CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-11(2)13-5-7-14(8-6-13)21(19,20)16(12(3)4)10-9-15(17)18/h5-8,11-12H,9-10H2,1-4H3,(H,17,18)
InChIKeyPONXLVAQRUABAY-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614
2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid
CID 60828470
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829836
5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
CID 28971936
3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 22612442
N-(2-hydroxypropyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 55060830
3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829140
N-[4-(dipropylsulfamoyl)phenyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 4953686
2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274625

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid (CID 60830015) is 3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid is CC(C)c1ccc(S(=O)(=O)N(CCC(=O)O)C(C)C)cc1.
What is the InChIKey of 3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid?
The InChIKey is PONXLVAQRUABAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-11(2)13-5-7-14(8-6-13)21(19,20)16(12(3)4)10-9-15(17)18/h5-8,11-12H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid?
3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 60830015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).