(2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid

C9H12N2O3 — CID 28741274

IUPAC(2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1cccn1C)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-6(9(13)14)10-8(12)7-4-3-5-11(7)2/h3-6H,1-2H3,(H,10,12)(H,13,14)/t6-/m0/s1
InChIKeyZTWOASCBZCOTQF-LURJTMIESA-N
MW196.21 g/mol
LogP0.23
Rot. Bonds3

About (2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid

(2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid (PubChem CID 28741274) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is (2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
PubChem CID28741274
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name(2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1cccn1C)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-6(9(13)14)10-8(12)7-4-3-5-11(7)2/h3-6H,1-2H3,(H,10,12)(H,13,14)/t6-/m0/s1
InChIKeyZTWOASCBZCOTQF-LURJTMIESA-N
XLogP0.23
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-[(1-methylpyrrole-2-carbonyl)amino]butanoic acid
CID 43208802
2-[(1-methylpyrrole-2-carbonyl)amino]butanoic acid
CID 43469589
2-[(1-methylpyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 113278622
N-[(2S)-1-anilinopropan-2-yl]-1-methylpyrrole-2-carboxamide
CID 97250489
N-heptan-2-yl-1-methylpyrrole-2-carboxamide
CID 102603550
(2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 107833498
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylpyrrole-2-carboxamide
CID 103940864
(2R)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 78972778
N-(1-amino-4-methylpentan-2-yl)-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119588537
N-(4-hydroxy-1-methoxybutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 103799438
N-[(3S)-3-hydroxy-2-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 129393614
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid (CID 28741274) is (2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid is C[C@H](NC(=O)c1cccn1C)C(=O)O.
What is the InChIKey of (2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid?
The InChIKey is ZTWOASCBZCOTQF-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(9(13)14)10-8(12)7-4-3-5-11(7)2/h3-6H,1-2H3,(H,10,12)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid?
(2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 28741274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).