(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid

C13H18N2O4 — CID 30064792

IUPAC(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(=O)c1cc(C(=O)N[C@@H](C(=O)O)C(C)C)n(C)c1
InChIInChI=1S/C13H18N2O4/c1-7(2)11(13(18)19)14-12(17)10-5-9(8(3)16)6-15(10)4/h5-7,11H,1-4H3,(H,14,17)(H,18,19)/t11-/m1/s1
InChIKeyQSWNUEUVKWNHTF-LLVKDONJSA-N
MW266.30 g/mol
LogP1.07
Rot. Bonds5

About (2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid

(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 30064792) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID30064792
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(=O)c1cc(C(=O)N[C@@H](C(=O)O)C(C)C)n(C)c1
InChIInChI=1S/C13H18N2O4/c1-7(2)11(13(18)19)14-12(17)10-5-9(8(3)16)6-15(10)4/h5-7,11H,1-4H3,(H,14,17)(H,18,19)/t11-/m1/s1
InChIKeyQSWNUEUVKWNHTF-LLVKDONJSA-N
XLogP1.07
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153771
methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47337732
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 93252336
2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243298
4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538491
(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 114006451
4-acetyl-N-[(2R)-2-hydroxypropyl]-1-methylpyrrole-2-carboxamide
CID 83039564
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid
CID 119170435
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 43208807
4-acetyl-1-methyl-N-[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]pyrrole-2-carboxamide
CID 94618189
4-acetyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 51258267

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (CID 30064792) is (2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is CC(=O)c1cc(C(=O)N[C@@H](C(=O)O)C(C)C)n(C)c1.
What is the InChIKey of (2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is QSWNUEUVKWNHTF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7(2)11(13(18)19)14-12(17)10-5-9(8(3)16)6-15(10)4/h5-7,11H,1-4H3,(H,14,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 30064792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).