4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid

C24H31NO7S2 — CID 70063539

IUPAC4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C(CCSCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H31NO7S2/c1-24(2,3)32-22(26)16-25(34(29,30)20-12-10-19(31-4)11-13-20)21(23(27)28)14-15-33-17-18-8-6-5-7-9-18/h5-13,21H,14-17H2,1-4H3,(H,27,28)
InChIKeyVTEVRUYYZRWAOC-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.80
Rot. Bonds12

About 4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid

4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid (PubChem CID 70063539) has the molecular formula C24H31NO7S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid
PubChem CID70063539
Molecular FormulaC24H31NO7S2
Molecular Weight509.65 g/mol
Exact Mass509.15
IUPAC Name4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C(CCSCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H31NO7S2/c1-24(2,3)32-22(26)16-25(34(29,30)20-12-10-19(31-4)11-13-20)21(23(27)28)14-15-33-17-18-8-6-5-7-9-18/h5-13,21H,14-17H2,1-4H3,(H,27,28)
InChIKeyVTEVRUYYZRWAOC-UHFFFAOYSA-N
XLogP3.80
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid with MolForge

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Related Compounds

tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862
4-benzylsulfanyl-2-[[2-(cyclohexylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide
CID 10984597
4-benzylsulfanyl-N-[(2-methylpropan-2-yl)oxy]-2-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]butanamide
CID 18786188
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate
CID 54356307
N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30228980
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
tert-butyl 2-[(4-phenylmethoxyphenyl)sulfonyl-propan-2-yloxyamino]acetate
CID 71652385
(2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid
CID 154653225
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
3-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-7-phenylheptanoic acid
CID 18790103

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid (CID 70063539) is 4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid is COc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C(CCSCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid?
The InChIKey is VTEVRUYYZRWAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7S2/c1-24(2,3)32-22(26)16-25(34(29,30)20-12-10-19(31-4)11-13-20)21(23(27)28)14-15-33-17-18-8-6-5-7-9-18/h5-13,21H,14-17H2,1-4H3,(H,27,28).
What are the key properties of 4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid?
4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid has a molecular weight of 509.65 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-[(4-methoxyphenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 70063539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).