3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid

C11H18N2O2 — CID 115250331

IUPAC3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid
SMILESCC(C)C(CNCc1cc[nH]c1)C(=O)O
InChIInChI=1S/C11H18N2O2/c1-8(2)10(11(14)15)7-13-6-9-3-4-12-5-9/h3-5,8,10,12-13H,6-7H2,1-2H3,(H,14,15)
InChIKeyHAKFLRBJILGWEK-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.46
Rot. Bonds6

About 3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid

3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid (PubChem CID 115250331) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid
PubChem CID115250331
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid
SMILESCC(C)C(CNCc1cc[nH]c1)C(=O)O
InChIInChI=1S/C11H18N2O2/c1-8(2)10(11(14)15)7-13-6-9-3-4-12-5-9/h3-5,8,10,12-13H,6-7H2,1-2H3,(H,14,15)
InChIKeyHAKFLRBJILGWEK-UHFFFAOYSA-N
XLogP1.46
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate
CID 115253432
2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine
CID 115686359
2-cyclopropyl-N-(1H-pyrrol-3-ylmethyl)propan-1-amine
CID 115686124
2,2-difluoro-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 115405774
3-(ethylamino)-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384852
2-methyl-1-(1H-pyrrol-3-ylmethylamino)propan-2-ol
CID 66409643
(2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 106384810
2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid
CID 115250315
(2S)-2-amino-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 106384847
3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid
CID 115250349
2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384571
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
CID 115250321

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid (CID 115250331) is 3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid is CC(C)C(CNCc1cc[nH]c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid?
The InChIKey is HAKFLRBJILGWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8(2)10(11(14)15)7-13-6-9-3-4-12-5-9/h3-5,8,10,12-13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid?
3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid has a molecular weight of 210.28 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid is sourced from PubChem (CID 115250331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).