3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid

C14H22N2O3 — CID 115164919

IUPAC3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)NCC(C)(C)c1cc[nH]c1
InChIInChI=1S/C14H22N2O3/c1-13(2,7-11(17)18)12(19)16-9-14(3,4)10-5-6-15-8-10/h5-6,8,15H,7,9H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyQMYCWYFQOQJSNX-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.91
Rot. Bonds6

About 3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid

3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid (PubChem CID 115164919) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid
PubChem CID115164919
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)NCC(C)(C)c1cc[nH]c1
InChIInChI=1S/C14H22N2O3/c1-13(2,7-11(17)18)12(19)16-9-14(3,4)10-5-6-15-8-10/h5-6,8,15H,7,9H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyQMYCWYFQOQJSNX-UHFFFAOYSA-N
XLogP1.91
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-2-methyl-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]propanamide
CID 115179044
2-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]carbamoyl]butanoic acid
CID 115186116
2,2-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoic acid
CID 115221241
2-(hydroxymethyl)-3-methyl-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]butanamide
CID 115187443
3-amino-2-methyl-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]propanamide
CID 115153925
4-(methylamino)-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]butanamide
CID 115155852
3-amino-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]cyclobutane-1-carboxamide
CID 115161762
3-methyl-2-(methylaminomethyl)-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]butanamide
CID 115187811
[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]methanol
CID 115229652
1-N,2-dimethyl-2-N-[2-methyl-2-(1H-pyrrol-3-yl)propyl]propane-1,2-diamine
CID 115133067
methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate
CID 115233545
3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 115164917

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid (CID 115164919) is 3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid is CC(C)(CC(=O)O)C(=O)NCC(C)(C)c1cc[nH]c1.
What is the InChIKey of 3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid?
The InChIKey is QMYCWYFQOQJSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-13(2,7-11(17)18)12(19)16-9-14(3,4)10-5-6-15-8-10/h5-6,8,15H,7,9H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid?
3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 115164919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).