2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid

C10H17N3O2 — CID 115256241

IUPAC2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid
SMILESCNC(CNCCc1cc[nH]c1)C(=O)O
InChIInChI=1S/C10H17N3O2/c1-11-9(10(14)15)7-13-5-3-8-2-4-12-6-8/h2,4,6,9,11-13H,3,5,7H2,1H3,(H,14,15)
InChIKeyCYTXLSSKRIUKCN-UHFFFAOYSA-N
MW211.26 g/mol
LogP-0.18
Rot. Bonds7

About 2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid

2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid (PubChem CID 115256241) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid
PubChem CID115256241
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid
SMILESCNC(CNCCc1cc[nH]c1)C(=O)O
InChIInChI=1S/C10H17N3O2/c1-11-9(10(14)15)7-13-5-3-8-2-4-12-6-8/h2,4,6,9,11-13H,3,5,7H2,1H3,(H,14,15)
InChIKeyCYTXLSSKRIUKCN-UHFFFAOYSA-N
XLogP-0.18
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.18
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

methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate
CID 115253432
N-ethyl-2-(1H-pyrrol-3-yl)ethanamine
CID 82490381
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
CID 115256232
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid
CID 115256258
2-(1H-pyrrol-3-yl)ethylurea
CID 115168515
N-(methoxymethyl)-2-(1H-pyrrol-3-yl)ethanamine
CID 115258865
N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride
CID 115194921
3-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115176543
3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid
CID 115250331
N-methyl-4-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]aniline
CID 115212835
N-[[1-(methylaminomethyl)cyclobutyl]methyl]-2-(1H-pyrrol-3-yl)ethanamine
CID 115246278

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid?
The IUPAC name of 2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid (CID 115256241) is 2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid?
The canonical SMILES for 2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid is CNC(CNCCc1cc[nH]c1)C(=O)O.
What is the InChIKey of 2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid?
The InChIKey is CYTXLSSKRIUKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-11-9(10(14)15)7-13-5-3-8-2-4-12-6-8/h2,4,6,9,11-13H,3,5,7H2,1H3,(H,14,15).
What are the key properties of 2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid?
2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid has a molecular weight of 211.26 g/mol, XLogP of -0.18, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[2-(1H-pyrrol-3-yl)ethylamino]propanoic acid is sourced from PubChem (CID 115256241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).