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

C13H18N2O4 — CID 93252336

IUPAC(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1cc(C(C)=O)cn1C)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-4-5-10(13(18)19)14-12(17)11-6-9(8(2)16)7-15(11)3/h6-7,10H,4-5H2,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1
InChIKeyTZTJXXFHWSHYKV-JTQLQIEISA-N
MW266.30 g/mol
LogP1.21
Rot. Bonds6

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

(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid (PubChem CID 93252336) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid
PubChem CID93252336
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1cc(C(C)=O)cn1C)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-4-5-10(13(18)19)14-12(17)11-6-9(8(2)16)7-15(11)3/h6-7,10H,4-5H2,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1
InChIKeyTZTJXXFHWSHYKV-JTQLQIEISA-N
XLogP1.21
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid with MolForge

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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]-3-hydroxypropanoic acid
CID 61153771
2-[[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 65218762
(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 30064792
4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538491
4-acetyl-N-(1-aminohexan-2-yl)-1-methylpyrrole-2-carboxamide
CID 119665953
(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 114006451
(2S)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]pentanoic acid
CID 107564294
2-[(1-methylpyrazole-4-carbonyl)amino]pentanoic acid
CID 43630219
(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820326
(2R)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820741
4-acetyl-N-[(2R)-2-hydroxypropyl]-1-methylpyrrole-2-carboxamide
CID 83039564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid (CID 93252336) is (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid is CCC[C@H](NC(=O)c1cc(C(C)=O)cn1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid?
The InChIKey is TZTJXXFHWSHYKV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-5-10(13(18)19)14-12(17)11-6-9(8(2)16)7-15(11)3/h6-7,10H,4-5H2,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid?
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 93252336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).