[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C20H26N2O3 — CID 8672425

IUPAC[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)NC(C)C)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H26N2O3/c1-13(2)21-19(23)16(5)25-20(24)18-11-14(3)22(15(18)4)12-17-9-7-6-8-10-17/h6-11,13,16H,12H2,1-5H3,(H,21,23)/t16-/m0/s1
InChIKeyAMXFRYJRXUXTHB-INIZCTEOSA-N
MW342.44 g/mol
LogP3.22
Rot. Bonds6

About [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8672425) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8672425
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)NC(C)C)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H26N2O3/c1-13(2)21-19(23)16(5)25-20(24)18-11-14(3)22(15(18)4)12-17-9-7-6-8-10-17/h6-11,13,16H,12H2,1-5H3,(H,21,23)/t16-/m0/s1
InChIKeyAMXFRYJRXUXTHB-INIZCTEOSA-N
XLogP3.22
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062553
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062563
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062600
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819165
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672321
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819171
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564697
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8782395
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732261
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993799

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 8672425) is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)NC(C)C)c(C)n1Cc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is AMXFRYJRXUXTHB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13(2)21-19(23)16(5)25-20(24)18-11-14(3)22(15(18)4)12-17-9-7-6-8-10-17/h6-11,13,16H,12H2,1-5H3,(H,21,23)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8672425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).