(2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid

C10H14N2O3 — CID 59302292

IUPAC(2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccn(C)c1)C(=O)O
InChIInChI=1S/C10H14N2O3/c1-7(13)11-9(10(14)15)5-8-3-4-12(2)6-8/h3-4,6,9H,5H2,1-2H3,(H,11,13)(H,14,15)/t9-/m0/s1
InChIKeyOLBURMBKNRVQGU-VIFPVBQESA-N
MW210.23 g/mol
LogP0.16
Rot. Bonds4

About (2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid

(2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid (PubChem CID 59302292) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid
PubChem CID59302292
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name(2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccn(C)c1)C(=O)O
InChIInChI=1S/C10H14N2O3/c1-7(13)11-9(10(14)15)5-8-3-4-12(2)6-8/h3-4,6,9H,5H2,1-2H3,(H,11,13)(H,14,15)/t9-/m0/s1
InChIKeyOLBURMBKNRVQGU-VIFPVBQESA-N
XLogP0.16
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 ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-Pyrrol-3-yl)-propionic acid
CID 22135411
(2S)-1-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxylic acid
CID 137638360
2-amino-3-(1H-pyrrol-3-yl)propanoic acid
CID 14577890
2-Amino-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoic acid
CID 14628114
(R)-2-Amino-3-(1H-pyrrol-3-yl)propanoic acid
CID 55277569
3-(Methyl-pyridinium)alanine
CID 5289207
8-[3-(4-Pyridinyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72927419
(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic Acid
CID 10037645
3-(1H-Pyrrol-3-yl)-L-alanine
CID 14577891
(2R)-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453572
2-Amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
CID 3323163
(2S)-2-[[(2S)-5-amino-2-[fluoro(methyl)amino]pentanoyl]-methylamino]-3-pyridin-3-ylpropanoic acid
CID 175991697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid (CID 59302292) is (2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid is CC(=O)N[C@@H](Cc1ccn(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid?
The InChIKey is OLBURMBKNRVQGU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7(13)11-9(10(14)15)5-8-3-4-12(2)6-8/h3-4,6,9H,5H2,1-2H3,(H,11,13)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid?
(2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid has a molecular weight of 210.23 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(1-methylpyrrol-3-yl)propanoic acid is sourced from PubChem (CID 59302292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).