3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide

C12H19N3O3 — CID 146319849

IUPAC3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(CN)N1C(=O)C=CC1=O
InChIInChI=1S/C12H19N3O3/c1-8(2)5-6-14-12(18)9(7-13)15-10(16)3-4-11(15)17/h3-4,8-9H,5-7,13H2,1-2H3,(H,14,18)
InChIKeyHAVMSFRCKXQGHC-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.60
Rot. Bonds6

About 3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide

3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide (PubChem CID 146319849) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide
PubChem CID146319849
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(CN)N1C(=O)C=CC1=O
InChIInChI=1S/C12H19N3O3/c1-8(2)5-6-14-12(18)9(7-13)15-10(16)3-4-11(15)17/h3-4,8-9H,5-7,13H2,1-2H3,(H,14,18)
InChIKeyHAVMSFRCKXQGHC-UHFFFAOYSA-N
XLogP-0.60
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-1-amino-5,5-dimethyl-3-oxohexan-2-yl]pyrrole-2,5-dione
CID 130376840
4-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)butanamide
CID 121327484
(4S)-5-[[(1S)-2-[[(2S)-2-[[(2S)-3-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-2-[[(2S)-2-(tert-butylamino)-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 166736977
5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate
CID 139844258
1,3-bis(3-methylbutyl)urea
CID 22563958
2-hydrazinyl-4-methyl-N-(3-methylbutyl)pentanamide
CID 166800182
dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
CID 11687355
[4-[[2-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carbamate;ethane
CID 155582369
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 130219574
N-[3-(2,5-dioxopyrrol-1-yl)butyl]-4-hydroxy-2,2-dimethylbutanamide
CID 176989879
2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane
CID 142561754
1-(5-hydroxyhexan-2-yl)pyrrole-2,5-dione
CID 67068197

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide (CID 146319849) is 3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)C(CN)N1C(=O)C=CC1=O.
What is the InChIKey of 3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide?
The InChIKey is HAVMSFRCKXQGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)5-6-14-12(18)9(7-13)15-10(16)3-4-11(15)17/h3-4,8-9H,5-7,13H2,1-2H3,(H,14,18).
What are the key properties of 3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide?
3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide has a molecular weight of 253.30 g/mol, XLogP of -0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 146319849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).