methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate

C21H33N3O7 — CID 10622926

IUPACmethyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C1=C(C)N([C@H](C(=O)OC)C(C)C)C(=O)C(NC(C)=O)C1)C(C)C
InChIInChI=1S/C21H33N3O7/c1-10(2)16(20(28)30-7)23-18(26)14-9-15(22-13(6)25)19(27)24(12(14)5)17(11(3)4)21(29)31-8/h10-11,15-17H,9H2,1-8H3,(H,22,25)(H,23,26)/t15?,16-,17-/m0/s1
InChIKeyDDTLQNBQSOQCGT-BSOSBYQFSA-N
MW439.51 g/mol
LogP0.51
Rot. Bonds8

About methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 10622926) has the molecular formula C21H33N3O7 and a molecular weight of 439.51 g/mol. Its IUPAC name is methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate
PubChem CID10622926
Molecular FormulaC21H33N3O7
Molecular Weight439.51 g/mol
Exact Mass439.23
IUPAC Namemethyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C1=C(C)N([C@H](C(=O)OC)C(C)C)C(=O)C(NC(C)=O)C1)C(C)C
InChIInChI=1S/C21H33N3O7/c1-10(2)16(20(28)30-7)23-18(26)14-9-15(22-13(6)25)19(27)24(12(14)5)17(11(3)4)21(29)31-8/h10-11,15-17H,9H2,1-8H3,(H,22,25)(H,23,26)/t15?,16-,17-/m0/s1
InChIKeyDDTLQNBQSOQCGT-BSOSBYQFSA-N
XLogP0.51
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
CID 10694261
methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 6544778
methyl 3-methyl-2-[(5-methylpyrazine-2-carbonyl)amino]butanoate
CID 43407775
methyl 2-[(3-acetamidobenzoyl)amino]-3-methylbutanoate
CID 43405965
methyl (2S)-2-(cyclopropylcarbamoylamino)-3-methylbutanoate
CID 944987
methyl 2-(cyclopropylcarbamoylamino)-3-methylbutanoate
CID 5218445
methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoate
CID 60975925
methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 102349924
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 62732888
methyl 3-methyl-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoate
CID 43623156
methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate
CID 62792031
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate (CID 10622926) is methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C1=C(C)N([C@H](C(=O)OC)C(C)C)C(=O)C(NC(C)=O)C1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate?
The InChIKey is DDTLQNBQSOQCGT-BSOSBYQFSA-N. The full InChI is InChI=1S/C21H33N3O7/c1-10(2)16(20(28)30-7)23-18(26)14-9-15(22-13(6)25)19(27)24(12(14)5)17(11(3)4)21(29)31-8/h10-11,15-17H,9H2,1-8H3,(H,22,25)(H,23,26)/t15?,16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 439.51 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10622926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).