N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide

C19H25N3O6S — CID 118958949

IUPACN-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCSN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H25N3O6S/c1-19(2,11-23)15(25)16(26)21-8-7-14(24)20-9-10-29-22-17(27)12-5-3-4-6-13(12)18(22)28/h3-6,15,23,25H,7-11H2,1-2H3,(H,20,24)(H,21,26)
InChIKeyMPNILDMEWFTJQS-UHFFFAOYSA-N
MW423.49 g/mol
LogP-0.07
Rot. Bonds10

About N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide

N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 118958949) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID118958949
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC NameN-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCSN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H25N3O6S/c1-19(2,11-23)15(25)16(26)21-8-7-14(24)20-9-10-29-22-17(27)12-5-3-4-6-13(12)18(22)28/h3-6,15,23,25H,7-11H2,1-2H3,(H,20,24)(H,21,26)
InChIKeyMPNILDMEWFTJQS-UHFFFAOYSA-N
XLogP-0.07
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate
CID 87127654
N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide
CID 555050
(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] 2-chloroethanethioate
CID 11314233
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
CID 177478478
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646
2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid
CID 74821044
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
N-[3-(aminomethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 145046694
N-[4-(benzylamino)-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118272081

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide (CID 118958949) is N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide is CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is MPNILDMEWFTJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-19(2,11-23)15(25)16(26)21-8-7-14(24)20-9-10-29-22-17(27)12-5-3-4-6-13(12)18(22)28/h3-6,15,23,25H,7-11H2,1-2H3,(H,20,24)(H,21,26).
What are the key properties of N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 423.49 g/mol, XLogP of -0.07, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 118958949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).