[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C15H21N3O5 — CID 7191660

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c1C
InChIInChI=1S/C15H21N3O5/c1-6(2)12(13(20)18-15(16)22)23-14(21)11-7(3)10(9(5)19)8(4)17-11/h6,12,17H,1-5H3,(H3,16,18,20,22)/t12-/m0/s1
InChIKeyUCCBYQLGTRWZCC-LBPRGKRZSA-N
MW323.35 g/mol
LogP1.21
Rot. Bonds5

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7191660) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7191660
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c1C
InChIInChI=1S/C15H21N3O5/c1-6(2)12(13(20)18-15(16)22)23-14(21)11-7(3)10(9(5)19)8(4)17-11/h6,12,17H,1-5H3,(H3,16,18,20,22)/t12-/m0/s1
InChIKeyUCCBYQLGTRWZCC-LBPRGKRZSA-N
XLogP1.21
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-methoxy-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9362450
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191657
1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500468
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597654
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 46795131
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46617893
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17393359
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191606
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41104110
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40671362

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7191660) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c1C.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UCCBYQLGTRWZCC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-6(2)12(13(20)18-15(16)22)23-14(21)11-7(3)10(9(5)19)8(4)17-11/h6,12,17H,1-5H3,(H3,16,18,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7191660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).