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

C11H14N2O5 — CID 61153771

IUPAC(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCC(=O)c1cc(C(=O)N[C@@H](CO)C(=O)O)n(C)c1
InChIInChI=1S/C11H14N2O5/c1-6(15)7-3-9(13(2)4-7)10(16)12-8(5-14)11(17)18/h3-4,8,14H,5H2,1-2H3,(H,12,16)(H,17,18)/t8-/m0/s1
InChIKeyROJOQUTWNMRCNL-QMMMGPOBSA-N
MW254.24 g/mol
LogP-0.60
Rot. Bonds5

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

(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 61153771) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID61153771
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCC(=O)c1cc(C(=O)N[C@@H](CO)C(=O)O)n(C)c1
InChIInChI=1S/C11H14N2O5/c1-6(15)7-3-9(13(2)4-7)10(16)12-8(5-14)11(17)18/h3-4,8,14H,5H2,1-2H3,(H,12,16)(H,17,18)/t8-/m0/s1
InChIKeyROJOQUTWNMRCNL-QMMMGPOBSA-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

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
(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 30064792
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
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
methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47337732
4-acetyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methylpyrrole-2-carboxamide
CID 107845337
4-acetyl-N-[(2R)-2-hydroxypropyl]-1-methylpyrrole-2-carboxamide
CID 83039564
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
2-[[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 65218762
3-hydroxy-2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid
CID 43357855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid (CID 61153771) is (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid is CC(=O)c1cc(C(=O)N[C@@H](CO)C(=O)O)n(C)c1.
What is the InChIKey of (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is ROJOQUTWNMRCNL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-6(15)7-3-9(13(2)4-7)10(16)12-8(5-14)11(17)18/h3-4,8,14H,5H2,1-2H3,(H,12,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-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)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61153771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).