2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid

C12H18N2O3 — CID 79090365

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)Nn1cccc1)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-9(2)12(3,11(16)17)8-10(15)13-14-6-4-5-7-14/h4-7,9H,8H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyWDEJWPGTRAVFFJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.70
Rot. Bonds5

About 2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid (PubChem CID 79090365) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid
PubChem CID79090365
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)Nn1cccc1)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-9(2)12(3,11(16)17)8-10(15)13-14-6-4-5-7-14/h4-7,9H,8H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyWDEJWPGTRAVFFJ-UHFFFAOYSA-N
XLogP1.70
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid (CID 79090365) is 2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid is CC(C)C(C)(CC(=O)Nn1cccc1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid?
The InChIKey is WDEJWPGTRAVFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(2)12(3,11(16)17)8-10(15)13-14-6-4-5-7-14/h4-7,9H,8H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-(pyrrol-1-ylamino)butanoic acid is sourced from PubChem (CID 79090365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).