4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid

C16H23NO5S — CID 120660695

IUPAC4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO5S/c1-4-15(18)12-6-5-7-14(9-12)23(21,22)17-10-13(16(19)20)8-11(2)3/h5-7,9,11,13,17H,4,8,10H2,1-3H3,(H,19,20)
InChIKeySBNWJUXVAKRXIJ-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.30
Rot. Bonds9

About 4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid

4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid (PubChem CID 120660695) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid
PubChem CID120660695
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H23NO5S/c1-4-15(18)12-6-5-7-14(9-12)23(21,22)17-10-13(16(19)20)8-11(2)3/h5-7,9,11,13,17H,4,8,10H2,1-3H3,(H,19,20)
InChIKeySBNWJUXVAKRXIJ-UHFFFAOYSA-N
XLogP2.30
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
CID 115756365
N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide
CID 103836741
3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103833970
3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
CID 102609392
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 120660441
2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660620
N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide
CID 103526960
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795
3-[(3-propanoylphenyl)sulfonylamino]propanamide
CID 60873632

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid (CID 120660695) is 4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid is CCC(=O)c1cccc(S(=O)(=O)NCC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid?
The InChIKey is SBNWJUXVAKRXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-4-15(18)12-6-5-7-14(9-12)23(21,22)17-10-13(16(19)20)8-11(2)3/h5-7,9,11,13,17H,4,8,10H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid?
4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid has a molecular weight of 341.43 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid is sourced from PubChem (CID 120660695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).