methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate

C19H19NO6 — CID 57399036

IUPACmethyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)NC(=O)c1coc(Cc2ccccc2)cc1=O
InChIInChI=1S/C19H19NO6/c1-12(19(24)25-2)8-17(22)20-18(23)15-11-26-14(10-16(15)21)9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,20,22,23)/t12-/m0/s1
InChIKeyXUGXERDQTCXIBU-LBPRGKRZSA-N
MW357.36 g/mol
LogP1.69
Rot. Bonds6

About methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate

methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate (PubChem CID 57399036) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate
PubChem CID57399036
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namemethyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)NC(=O)c1coc(Cc2ccccc2)cc1=O
InChIInChI=1S/C19H19NO6/c1-12(19(24)25-2)8-17(22)20-18(23)15-11-26-14(10-16(15)21)9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,20,22,23)/t12-/m0/s1
InChIKeyXUGXERDQTCXIBU-LBPRGKRZSA-N
XLogP1.69
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate (CID 57399036) is methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate is COC(=O)[C@@H](C)CC(=O)NC(=O)c1coc(Cc2ccccc2)cc1=O.
What is the InChIKey of methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate?
The InChIKey is XUGXERDQTCXIBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12(19(24)25-2)8-17(22)20-18(23)15-11-26-14(10-16(15)21)9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,20,22,23)/t12-/m0/s1.
What are the key properties of methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate?
methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate has a molecular weight of 357.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 57399036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).