2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid

C12H16N2O5 — CID 61243298

IUPAC2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
SMILESCC(=O)c1cc(C(=O)NC(CCO)C(=O)O)n(C)c1
InChIInChI=1S/C12H16N2O5/c1-7(16)8-5-10(14(2)6-8)11(17)13-9(3-4-15)12(18)19/h5-6,9,15H,3-4H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyOTKVENYJQRHFCP-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.21
Rot. Bonds6

About 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid

2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid (PubChem CID 61243298) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
PubChem CID61243298
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
SMILESCC(=O)c1cc(C(=O)NC(CCO)C(=O)O)n(C)c1
InChIInChI=1S/C12H16N2O5/c1-7(16)8-5-10(14(2)6-8)11(17)13-9(3-4-15)12(18)19/h5-6,9,15H,3-4H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyOTKVENYJQRHFCP-UHFFFAOYSA-N
XLogP-0.21
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 93252336
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153771
4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 61244553
4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538491
(2R)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823484
(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 114006451
2-[[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 65218762
methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47337732
(2R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823246
4-acetyl-N-(1-aminohexan-2-yl)-1-methylpyrrole-2-carboxamide
CID 119665953
4-acetyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methylpyrrole-2-carboxamide
CID 107845337
(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820326

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid (CID 61243298) is 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid is CC(=O)c1cc(C(=O)NC(CCO)C(=O)O)n(C)c1.
What is the InChIKey of 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid?
The InChIKey is OTKVENYJQRHFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-7(16)8-5-10(14(2)6-8)11(17)13-9(3-4-15)12(18)19/h5-6,9,15H,3-4H2,1-2H3,(H,13,17)(H,18,19).
What are the key properties of 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid?
2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid has a molecular weight of 268.27 g/mol, XLogP of -0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61243298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).