3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid

C9H12N2O4 — CID 84748110

IUPAC3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid
SMILESO=C(O)CCNC(C(=O)O)c1ccc[nH]1
InChIInChI=1S/C9H12N2O4/c12-7(13)3-5-11-8(9(14)15)6-2-1-4-10-6/h1-2,4,8,10-11H,3,5H2,(H,12,13)(H,14,15)
InChIKeyOLYQPXPYLWKRIS-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.20
Rot. Bonds6

About 3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid

3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid (PubChem CID 84748110) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid
PubChem CID84748110
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid
SMILESO=C(O)CCNC(C(=O)O)c1ccc[nH]1
InChIInChI=1S/C9H12N2O4/c12-7(13)3-5-11-8(9(14)15)6-2-1-4-10-6/h1-2,4,8,10-11H,3,5H2,(H,12,13)(H,14,15)
InChIKeyOLYQPXPYLWKRIS-UHFFFAOYSA-N
XLogP0.20
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carboxymethylamino)-2-(1H-pyrrol-2-yl)acetic acid
CID 84748073
3-[[carboxy(1H-pyrrol-2-yl)methyl]-methylamino]propanoic acid
CID 84748122
3-[[carboxy-(2-chlorophenyl)methyl]amino]propanoic acid
CID 84746174
3-[[carboxy-(4-chlorophenyl)methyl]amino]propanoic acid
CID 82344898
3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid
CID 84747535
(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetic acid
CID 170443504
2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid
CID 84816486
3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid
CID 84746998
2-pyrrol-1-yl-2-(1H-pyrrol-2-yl)acetic acid
CID 121210312
2-phenyl-2-(1H-pyrrol-2-ylmethylamino)acetic acid
CID 62339073
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
3-(1-phenylethylamino)propanoic acid
CID 2826777

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid (CID 84748110) is 3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid is O=C(O)CCNC(C(=O)O)c1ccc[nH]1.
What is the InChIKey of 3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid?
The InChIKey is OLYQPXPYLWKRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-7(13)3-5-11-8(9(14)15)6-2-1-4-10-6/h1-2,4,8,10-11H,3,5H2,(H,12,13)(H,14,15).
What are the key properties of 3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid?
3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 84748110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).