(2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide

C12H18N4O4 — CID 146203963

IUPAC(2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(N)=O)N(C)C(=O)CNN1C(=O)C=CC1=O
InChIInChI=1S/C12H18N4O4/c1-7(2)11(12(13)20)15(3)10(19)6-14-16-8(17)4-5-9(16)18/h4-5,7,11,14H,6H2,1-3H3,(H2,13,20)/t11-/m0/s1
InChIKeyBGBPDJHXFOZQNF-NSHDSACASA-N
MW282.30 g/mol
LogP-1.62
Rot. Bonds6

About (2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide

(2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide (PubChem CID 146203963) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide
PubChem CID146203963
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name(2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(N)=O)N(C)C(=O)CNN1C(=O)C=CC1=O
InChIInChI=1S/C12H18N4O4/c1-7(2)11(12(13)20)15(3)10(19)6-14-16-8(17)4-5-9(16)18/h4-5,7,11,14H,6H2,1-3H3,(H2,13,20)/t11-/m0/s1
InChIKeyBGBPDJHXFOZQNF-NSHDSACASA-N
XLogP-1.62
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,5-dioxopyrrol-1-yl)-N-ethyl-3-methylbutanamide
CID 70827986
N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 71294542
N'-[(2S)-2-aminobutanoyl]-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide
CID 71294768
(E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]amino]-N-(3-methylbutyl)-4-oxobut-2-enamide
CID 89822846
(2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide
CID 122414757
N-(2-aminoethyl)-N-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]formamide
CID 123393531
2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide
CID 123682215
(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 130377219
N-(2,2-dimethylpropyl)-2-[(2,5-dioxopyrrol-1-yl)amino]propanamide
CID 132261819
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide
CID 134398790
(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-N,3-dimethylbutanamide
CID 134511159
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;ethene;1-methylpyrrole-2,5-dione;molecular hydrogen
CID 144755243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide (CID 146203963) is (2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide is CC(C)[C@@H](C(N)=O)N(C)C(=O)CNN1C(=O)C=CC1=O.
What is the InChIKey of (2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide?
The InChIKey is BGBPDJHXFOZQNF-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N4O4/c1-7(2)11(12(13)20)15(3)10(19)6-14-16-8(17)4-5-9(16)18/h4-5,7,11,14H,6H2,1-3H3,(H2,13,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide?
(2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide has a molecular weight of 282.30 g/mol, XLogP of -1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2,5-dioxopyrrol-1-yl)amino]acetyl]-methylamino]-3-methylbutanamide is sourced from PubChem (CID 146203963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).