2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid

C16H24N2O5S2 — CID 120526257

IUPAC2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid
SMILESCC(C)(C)C(NS(C)(=O)=O)C(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C16H24N2O5S2/c1-16(2,3)14(18-25(4,22)23)15(21)17-12-7-5-6-11(8-12)9-24-10-13(19)20/h5-8,14,18H,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyKPBSNCFTOJHMLW-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.91
Rot. Bonds8

About 2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 120526257) has the molecular formula C16H24N2O5S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid
PubChem CID120526257
Molecular FormulaC16H24N2O5S2
Molecular Weight388.51 g/mol
Exact Mass388.11
IUPAC Name2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid
SMILESCC(C)(C)C(NS(C)(=O)=O)C(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C16H24N2O5S2/c1-16(2,3)14(18-25(4,22)23)15(21)17-12-7-5-6-11(8-12)9-24-10-13(19)20/h5-8,14,18H,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyKPBSNCFTOJHMLW-UHFFFAOYSA-N
XLogP1.91
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid with MolForge

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Related Compounds

2-(methanesulfonamido)-N-[3-(methoxymethyl)phenyl]-3,3-dimethylbutanamide
CID 71913681
2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240518
2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526262
2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240910
2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240908
2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 120687584
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240884
2-[[3-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526302
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid (CID 120526257) is 2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid is CC(C)(C)C(NS(C)(=O)=O)C(=O)Nc1cccc(CSCC(=O)O)c1.
What is the InChIKey of 2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is KPBSNCFTOJHMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S2/c1-16(2,3)14(18-25(4,22)23)15(21)17-12-7-5-6-11(8-12)9-24-10-13(19)20/h5-8,14,18H,9-10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 388.51 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 120526257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).