(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide

C12H17N3O4 — CID 164902005

IUPAC(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C12H17N3O4/c1-7(2)11(12(19)13-3)14-8(16)6-15-9(17)4-5-10(15)18/h4-5,7,11H,6H2,1-3H3,(H,13,19)(H,14,16)/t11-/m0/s1
InChIKeySSNZZBFFPFFLCA-NSHDSACASA-N
MW267.28 g/mol
LogP-1.20
Rot. Bonds5

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

(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide (PubChem CID 164902005) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide
PubChem CID164902005
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C12H17N3O4/c1-7(2)11(12(19)13-3)14-8(16)6-15-9(17)4-5-10(15)18/h4-5,7,11H,6H2,1-3H3,(H,13,19)(H,14,16)/t11-/m0/s1
InChIKeySSNZZBFFPFFLCA-NSHDSACASA-N
XLogP-1.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-1.20
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

2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 155586146
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 164901946
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 122490998
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176883794
N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 142599415
[4-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate
CID 166778025
2-(2,5-dioxopyrrol-1-yl)-N-(methylaminomethyl)acetamide
CID 91129259
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid
CID 175377937
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide
CID 23557817
5-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 146517470
(2S)-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide;ethane;molecular hydrogen
CID 169106352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide (CID 164902005) is (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide is CNC(=O)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide?
The InChIKey is SSNZZBFFPFFLCA-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(2)11(12(19)13-3)14-8(16)6-15-9(17)4-5-10(15)18/h4-5,7,11H,6H2,1-3H3,(H,13,19)(H,14,16)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide?
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide has a molecular weight of 267.28 g/mol, XLogP of -1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 164902005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).