N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide

C17H23FN2O5 — CID 118353377

IUPACN-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H23FN2O5/c1-17(2,10-21)14(23)16(25)19-8-7-13(22)15(24)20-9-11-3-5-12(18)6-4-11/h3-6,14,21,23H,7-10H2,1-2H3,(H,19,25)(H,20,24)
InChIKeyDIWDKAZXBSEWBV-UHFFFAOYSA-N
MW354.38 g/mol
LogP-0.10
Rot. Bonds9

About N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide

N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 118353377) has the molecular formula C17H23FN2O5 and a molecular weight of 354.38 g/mol. Its IUPAC name is N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID118353377
Molecular FormulaC17H23FN2O5
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC NameN-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H23FN2O5/c1-17(2,10-21)14(23)16(25)19-8-7-13(22)15(24)20-9-11-3-5-12(18)6-4-11/h3-6,14,21,23H,7-10H2,1-2H3,(H,19,25)(H,20,24)
InChIKeyDIWDKAZXBSEWBV-UHFFFAOYSA-N
XLogP-0.10
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(benzylamino)-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118272081
N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 123259068
2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide
CID 123600266
(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46830480
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide
CID 148588467
(2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 159197025
N'-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)oxamide
CID 44996845
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
(2R)-N-[2-(4-chlorophenyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 125469715
(2R)-2,4-dihydroxy-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 25170715
N-[(4-fluorophenyl)methyl]-N'-propan-2-yloxamide
CID 44996874

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide (CID 118353377) is N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide is CC(C)(CO)C(O)C(=O)NCCC(=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is DIWDKAZXBSEWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5/c1-17(2,10-21)14(23)16(25)19-8-7-13(22)15(24)20-9-11-3-5-12(18)6-4-11/h3-6,14,21,23H,7-10H2,1-2H3,(H,19,25)(H,20,24).
What are the key properties of N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 354.38 g/mol, XLogP of -0.10, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 118353377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).