2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide

C20H31N3O8S — CID 123600266

IUPAC2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)C(=O)NCc1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C20H31N3O8S/c1-20(2,13-24)17(26)19(28)21-9-8-16(25)18(27)22-12-14-4-6-15(7-5-14)31-11-10-23-32(3,29)30/h4-7,17,23-24,26H,8-13H2,1-3H3,(H,21,28)(H,22,27)
InChIKeyQAMBCVIUSJSCGE-UHFFFAOYSA-N
MW473.55 g/mol
LogP-1.31
Rot. Bonds14

About 2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide

2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide (PubChem CID 123600266) has the molecular formula C20H31N3O8S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide
PubChem CID123600266
Molecular FormulaC20H31N3O8S
Molecular Weight473.55 g/mol
Exact Mass473.18
IUPAC Name2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)C(=O)NCc1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C20H31N3O8S/c1-20(2,13-24)17(26)19(28)21-9-8-16(25)18(27)22-12-14-4-6-15(7-5-14)31-11-10-23-32(3,29)30/h4-7,17,23-24,26H,8-13H2,1-3H3,(H,21,28)(H,22,27)
InChIKeyQAMBCVIUSJSCGE-UHFFFAOYSA-N
XLogP-1.31
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118353377
N-[4-(benzylamino)-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118272081
(2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide
CID 152816433
N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 123259068
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide
CID 70468040
(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418
(2R)-2,4-dihydroxy-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 25170715
4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 7335953
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(4-phenoxybutyl)butanamide
CID 125469748
2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide
CID 123543133
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46830480
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 6997253

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide?
The IUPAC name of 2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide (CID 123600266) is 2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide is CC(C)(CO)C(O)C(=O)NCCC(=O)C(=O)NCc1ccc(OCCNS(C)(=O)=O)cc1.
What is the InChIKey of 2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide?
The InChIKey is QAMBCVIUSJSCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O8S/c1-20(2,13-24)17(26)19(28)21-9-8-16(25)18(27)22-12-14-4-6-15(7-5-14)31-11-10-23-32(3,29)30/h4-7,17,23-24,26H,8-13H2,1-3H3,(H,21,28)(H,22,27).
What are the key properties of 2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide?
2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide has a molecular weight of 473.55 g/mol, XLogP of -1.31, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 123600266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).