3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid

C12H18N2O3 — CID 64672444

IUPAC3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1ccc(C(=O)NC(C)(C)CC(=O)O)n1C
InChIInChI=1S/C12H18N2O3/c1-8-5-6-9(14(8)4)11(17)13-12(2,3)7-10(15)16/h5-6H,7H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyFGIZSTZXHNOVOR-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.32
Rot. Bonds4

About 3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid

3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 64672444) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID64672444
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1ccc(C(=O)NC(C)(C)CC(=O)O)n1C
InChIInChI=1S/C12H18N2O3/c1-8-5-6-9(14(8)4)11(17)13-12(2,3)7-10(15)16/h5-6H,7H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyFGIZSTZXHNOVOR-UHFFFAOYSA-N
XLogP1.32
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid
CID 43619096
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
N-[3-(hydroxymethyl)pentan-3-yl]-1,5-dimethylpyrrole-2-carboxamide
CID 62518656
1,5-dimethylpyrrole-2-carbohydrazide;hydrochloride
CID 130653632
7-[(1,5-dimethylpyrrole-2-carbonyl)amino]heptanoic acid
CID 28791167
3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid
CID 64670755
2-[4-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]acetic acid
CID 28790887
(3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65494915
3-methyl-3-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]butanoic acid
CID 64670920
2-[(1,5-dimethylpyrrole-2-carbonyl)amino]butanoic acid
CID 43469560
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749914
4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid
CID 43665791

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (CID 64672444) is 3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is Cc1ccc(C(=O)NC(C)(C)CC(=O)O)n1C.
What is the InChIKey of 3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is FGIZSTZXHNOVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-5-6-9(14(8)4)11(17)13-12(2,3)7-10(15)16/h5-6H,7H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64672444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).