methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate

C12H16N2O4 — CID 47337732

IUPACmethyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc(C(C)=O)cn1C
InChIInChI=1S/C12H16N2O4/c1-7(12(17)18-4)13-11(16)10-5-9(8(2)15)6-14(10)3/h5-7H,1-4H3,(H,13,16)/t7-/m0/s1
InChIKeyFDICLEMUJDGLRU-ZETCQYMHSA-N
MW252.27 g/mol
LogP0.52
Rot. Bonds4

About methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate

methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate (PubChem CID 47337732) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
PubChem CID47337732
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc(C(C)=O)cn1C
InChIInChI=1S/C12H16N2O4/c1-7(12(17)18-4)13-11(16)10-5-9(8(2)15)6-14(10)3/h5-7H,1-4H3,(H,13,16)/t7-/m0/s1
InChIKeyFDICLEMUJDGLRU-ZETCQYMHSA-N
XLogP0.52
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 30064792
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153771
4-acetyl-N-[(2R)-2-hydroxypropyl]-1-methylpyrrole-2-carboxamide
CID 83039564
methyl 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]acetate
CID 43409093
4-acetyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 51258267
(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-acetyl-N-(1-aminohexan-2-yl)-1-methylpyrrole-2-carboxamide
CID 119665953
4-acetyl-N-[[4-[1-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]ethyl]phenyl]methyl]-1-methylpyrrole-2-carboxamide
CID 154837440
4-acetyl-N-(2-amino-1-cyclohexylethyl)-1-methylpyrrole-2-carboxamide
CID 119589885
4-acetyl-1-methyl-N-[2-(methylamino)propyl]pyrrole-2-carboxamide;hydrochloride
CID 120832160

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate (CID 47337732) is methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1cc(C(C)=O)cn1C.
What is the InChIKey of methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate?
The InChIKey is FDICLEMUJDGLRU-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(12(17)18-4)13-11(16)10-5-9(8(2)15)6-14(10)3/h5-7H,1-4H3,(H,13,16)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate?
methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate has a molecular weight of 252.27 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 47337732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).