2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid

C10H14N2O3 — CID 106423129

IUPAC2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1cccn1C
InChIInChI=1S/C10H14N2O3/c1-7(10(14)15)9(13)11-6-8-4-3-5-12(8)2/h3-5,7H,6H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyUEKIMMKEWWBJPL-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.36
Rot. Bonds4

About 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid

2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid (PubChem CID 106423129) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid
PubChem CID106423129
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1cccn1C
InChIInChI=1S/C10H14N2O3/c1-7(10(14)15)9(13)11-6-8-4-3-5-12(8)2/h3-5,7H,6H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyUEKIMMKEWWBJPL-UHFFFAOYSA-N
XLogP0.36
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(1-methylpyrrol-2-yl)methyl]-2-phenylacetamide
CID 114186160
2-(azetidin-3-yl)-N-[(1-methylpyrrol-2-yl)methyl]propanamide
CID 106416766
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450
N,3-dimethyl-2-[(1-methylpyrrol-2-yl)methylamino]butanamide
CID 115747414
2-amino-N-[(1-methylpyrrol-2-yl)methyl]pent-4-enamide
CID 106416709
2-amino-N-[(1-methylpyrrol-2-yl)methyl]-2-thiophen-2-ylacetamide
CID 114186154
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid
CID 114898886
1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea
CID 103709997
1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea
CID 130718702
2-(ethylamino)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 106416598
2-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 106414745
5-amino-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
CID 106416804

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid (CID 106423129) is 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCc1cccn1C.
What is the InChIKey of 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid?
The InChIKey is UEKIMMKEWWBJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7(10(14)15)9(13)11-6-8-4-3-5-12(8)2/h3-5,7H,6H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid?
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid has a molecular weight of 210.23 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 106423129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).