3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid

C10H16N2O2 — CID 115219832

IUPAC3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
SMILESCC(CC(=O)O)CN(C)c1ccc[nH]1
InChIInChI=1S/C10H16N2O2/c1-8(6-10(13)14)7-12(2)9-4-3-5-11-9/h3-5,8,11H,6-7H2,1-2H3,(H,13,14)
InChIKeyDWLJWPIWRJYNFE-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.56
Rot. Bonds5

About 3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid

3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid (PubChem CID 115219832) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
PubChem CID115219832
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
SMILESCC(CC(=O)O)CN(C)c1ccc[nH]1
InChIInChI=1S/C10H16N2O2/c1-8(6-10(13)14)7-12(2)9-4-3-5-11-9/h3-5,8,11H,6-7H2,1-2H3,(H,13,14)
InChIKeyDWLJWPIWRJYNFE-UHFFFAOYSA-N
XLogP1.56
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid
CID 115219718
3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
CID 115220280
3-methyl-2-[[methyl(1H-pyrrol-2-yl)amino]methyl]butanenitrile
CID 115254376
3-[methyl(1H-pyrrol-2-yl)amino]-3-oxopropanoic acid
CID 115163315
(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid
CID 115237006
3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
CID 115219827
4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
CID 115219795
4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid
CID 116938180
2-methyl-2-[methyl(1H-pyrrol-2-yl)amino]propanoic acid
CID 115127877
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
2-(hydroxymethyl)-N-methyl-N-(1H-pyrrol-2-yl)butanamide
CID 115186463
3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 136984595

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid (CID 115219832) is 3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid is CC(CC(=O)O)CN(C)c1ccc[nH]1.
What is the InChIKey of 3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid?
The InChIKey is DWLJWPIWRJYNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-8(6-10(13)14)7-12(2)9-4-3-5-11-9/h3-5,8,11H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid?
3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid has a molecular weight of 196.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid is sourced from PubChem (CID 115219832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).