2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid

C11H16N2O4 — CID 115144653

IUPAC2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid
SMILESO=C(O)CC(CNCCc1ccc[nH]1)C(=O)O
InChIInChI=1S/C11H16N2O4/c14-10(15)6-8(11(16)17)7-12-5-3-9-2-1-4-13-9/h1-2,4,8,12-13H,3,5-7H2,(H,14,15)(H,16,17)
InChIKeyPPLLJNYJBTYPGW-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.32
Rot. Bonds8

About 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid

2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid (PubChem CID 115144653) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid
PubChem CID115144653
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid
SMILESO=C(O)CC(CNCCc1ccc[nH]1)C(=O)O
InChIInChI=1S/C11H16N2O4/c14-10(15)6-8(11(16)17)7-12-5-3-9-2-1-4-13-9/h1-2,4,8,12-13H,3,5-7H2,(H,14,15)(H,16,17)
InChIKeyPPLLJNYJBTYPGW-UHFFFAOYSA-N
XLogP0.32
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1H-pyrrol-2-yl)ethylamino]acetic acid
CID 83635683
methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate
CID 115253218
3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
CID 115181331
4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one
CID 115235928
2-oxo-N-[2-(1H-pyrrol-2-yl)ethyl]acetamide
CID 115166553
N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine
CID 115215062
ethyl 2-[2-(1H-pyrrol-2-yl)ethylamino]acetate
CID 115257497
3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propan-1-amine
CID 115215842
3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115162633
N-[2-(1H-pyrrol-2-yl)ethyl]prop-2-ynamide
CID 130684110
3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 62329407
3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid
CID 115181349

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid?
The IUPAC name of 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid (CID 115144653) is 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid.
What is the SMILES notation for 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid?
The canonical SMILES for 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid is O=C(O)CC(CNCCc1ccc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid?
The InChIKey is PPLLJNYJBTYPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c14-10(15)6-8(11(16)17)7-12-5-3-9-2-1-4-13-9/h1-2,4,8,12-13H,3,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid?
2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid has a molecular weight of 240.26 g/mol, XLogP of 0.32, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid is sourced from PubChem (CID 115144653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).