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

C11H15N3O4 — CID 164902010

IUPAC(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C11H15N3O4/c1-6(2)10(11(12)18)13-7(15)5-14-8(16)3-4-9(14)17/h3-4,6,10H,5H2,1-2H3,(H2,12,18)(H,13,15)/t10-/m0/s1
InChIKeyMUFZFRRKCRMGNY-JTQLQIEISA-N
MW253.26 g/mol
LogP-1.46
Rot. Bonds5

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

(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide (PubChem CID 164902010) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
PubChem CID164902010
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C11H15N3O4/c1-6(2)10(11(12)18)13-7(15)5-14-8(16)3-4-9(14)17/h3-4,6,10H,5H2,1-2H3,(H2,12,18)(H,13,15)/t10-/m0/s1
InChIKeyMUFZFRRKCRMGNY-JTQLQIEISA-N
XLogP-1.46
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide (CID 164902010) is (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide is CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The InChIKey is MUFZFRRKCRMGNY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15N3O4/c1-6(2)10(11(12)18)13-7(15)5-14-8(16)3-4-9(14)17/h3-4,6,10H,5H2,1-2H3,(H2,12,18)(H,13,15)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide has a molecular weight of 253.26 g/mol, XLogP of -1.46, 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]-3-methylbutanamide is sourced from PubChem (CID 164902010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).