[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C17H24N2O6S — CID 9385881

IUPAC[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1cc(C(C)=O)c[nH]1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O6S/c1-4-11(2)19(14-5-6-26(23,24)10-14)16(21)9-25-17(22)15-7-13(8-18-15)12(3)20/h7-8,11,14,18H,4-6,9-10H2,1-3H3/t11-,14-/m1/s1
InChIKeyRFIVKQZCCVOVAM-BXUZGUMPSA-N
MW384.45 g/mol
LogP1.19
Rot. Bonds7

About [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385881) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385881
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1cc(C(C)=O)c[nH]1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O6S/c1-4-11(2)19(14-5-6-26(23,24)10-14)16(21)9-25-17(22)15-7-13(8-18-15)12(3)20/h7-8,11,14,18H,4-6,9-10H2,1-3H3/t11-,14-/m1/s1
InChIKeyRFIVKQZCCVOVAM-BXUZGUMPSA-N
XLogP1.19
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385911
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386464
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821098
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870777
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010468
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290819
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7485929
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508302
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677017
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523166

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385881) is [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC[C@@H](C)N(C(=O)COC(=O)c1cc(C(C)=O)c[nH]1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is RFIVKQZCCVOVAM-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-4-11(2)19(14-5-6-26(23,24)10-14)16(21)9-25-17(22)15-7-13(8-18-15)12(3)20/h7-8,11,14,18H,4-6,9-10H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).