(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid

C11H14N2O5 — CID 114006451

IUPAC(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid
SMILESCC(=O)c1cc(C(=O)NC[C@H](O)C(=O)O)n(C)c1
InChIInChI=1S/C11H14N2O5/c1-6(14)7-3-8(13(2)5-7)10(16)12-4-9(15)11(17)18/h3,5,9,15H,4H2,1-2H3,(H,12,16)(H,17,18)/t9-/m0/s1
InChIKeyRFMGCHPOEYNNKF-VIFPVBQESA-N
MW254.24 g/mol
LogP-0.60
Rot. Bonds5

About (2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid (PubChem CID 114006451) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is (2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid
PubChem CID114006451
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid
SMILESCC(=O)c1cc(C(=O)NC[C@H](O)C(=O)O)n(C)c1
InChIInChI=1S/C11H14N2O5/c1-6(14)7-3-8(13(2)5-7)10(16)12-4-9(15)11(17)18/h3,5,9,15H,4H2,1-2H3,(H,12,16)(H,17,18)/t9-/m0/s1
InChIKeyRFMGCHPOEYNNKF-VIFPVBQESA-N
XLogP-0.60
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[(2R)-2-hydroxypropyl]-1-methylpyrrole-2-carboxamide
CID 83039564
2-[[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 65218762
4-acetyl-1-methyl-N-[2-(methylamino)propyl]pyrrole-2-carboxamide;hydrochloride
CID 120832160
4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538491
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153771
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
methyl 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]acetate
CID 43409093
4-acetyl-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65109852
(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 30064792
4-acetyl-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide
CID 119430794
2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243298
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 93252336

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid (CID 114006451) is (2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid is CC(=O)c1cc(C(=O)NC[C@H](O)C(=O)O)n(C)c1.
What is the InChIKey of (2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid?
The InChIKey is RFMGCHPOEYNNKF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O5/c1-6(14)7-3-8(13(2)5-7)10(16)12-4-9(15)11(17)18/h3,5,9,15H,4H2,1-2H3,(H,12,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid has a molecular weight of 254.24 g/mol, XLogP of -0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 114006451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).