(2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid

C8H12N2O2 — CID 168758898

IUPAC(2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid
SMILESCN[C@@H](CC1=CCC=N1)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-9-7(8(11)12)5-6-3-2-4-10-6/h3-4,7,9H,2,5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyWYYZOJPGDJCQAJ-ZETCQYMHSA-N
MW168.20 g/mol
LogP0.41
Rot. Bonds4

About (2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid

(2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid (PubChem CID 168758898) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid
PubChem CID168758898
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid
SMILESCN[C@@H](CC1=CCC=N1)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-9-7(8(11)12)5-6-3-2-4-10-6/h3-4,7,9H,2,5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyWYYZOJPGDJCQAJ-ZETCQYMHSA-N
XLogP0.41
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid (CID 168758898) is (2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid is CN[C@@H](CC1=CCC=N1)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid?
The InChIKey is WYYZOJPGDJCQAJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-9-7(8(11)12)5-6-3-2-4-10-6/h3-4,7,9H,2,5H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid?
(2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid is sourced from PubChem (CID 168758898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).