[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

C18H19N3O5 — CID 9385568

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(C(C)=O)c[nH]2)cc1
InChIInChI=1S/C18H19N3O5/c1-10(22)13-8-16(19-9-13)18(25)26-11(2)17(24)21-15-6-4-14(5-7-15)20-12(3)23/h4-9,11,19H,1-3H3,(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyVQGNBFLEMWXXHH-NSHDSACASA-N
MW357.37 g/mol
LogP2.36
Rot. Bonds6

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385568) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385568
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(C(C)=O)c[nH]2)cc1
InChIInChI=1S/C18H19N3O5/c1-10(22)13-8-16(19-9-13)18(25)26-11(2)17(24)21-15-6-4-14(5-7-15)20-12(3)23/h4-9,11,19H,1-3H3,(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyVQGNBFLEMWXXHH-NSHDSACASA-N
XLogP2.36
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385595
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386122
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386404
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385582
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385809
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385833
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386378
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385826
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386239
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385587
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386391
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386394

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385568) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(C(C)=O)c[nH]2)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is VQGNBFLEMWXXHH-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N3O5/c1-10(22)13-8-16(19-9-13)18(25)26-11(2)17(24)21-15-6-4-14(5-7-15)20-12(3)23/h4-9,11,19H,1-3H3,(H,20,23)(H,21,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).