3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide

C14H23N3O4S — CID 71199588

IUPAC3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCN1C(=O)CC(SCC(N)=O)C1=O
InChIInChI=1S/C14H23N3O4S/c1-9(2)3-5-16-12(19)4-6-17-13(20)7-10(14(17)21)22-8-11(15)18/h9-10H,3-8H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyQWAFKVRPNSTDIV-UHFFFAOYSA-N
MW329.42 g/mol
LogP-0.12
Rot. Bonds9

About 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide

3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide (PubChem CID 71199588) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide
PubChem CID71199588
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCN1C(=O)CC(SCC(N)=O)C1=O
InChIInChI=1S/C14H23N3O4S/c1-9(2)3-5-16-12(19)4-6-17-13(20)7-10(14(17)21)22-8-11(15)18/h9-10H,3-8H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyQWAFKVRPNSTDIV-UHFFFAOYSA-N
XLogP-0.12
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide (CID 71199588) is 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)CCN1C(=O)CC(SCC(N)=O)C1=O.
What is the InChIKey of 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide?
The InChIKey is QWAFKVRPNSTDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-9(2)3-5-16-12(19)4-6-17-13(20)7-10(14(17)21)22-8-11(15)18/h9-10H,3-8H2,1-2H3,(H2,15,18)(H,16,19).
What are the key properties of 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide?
3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide has a molecular weight of 329.42 g/mol, XLogP of -0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 71199588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).