methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate

C21H31N3O7 — CID 10694261

IUPACmethyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(NC(C)=O)c(=O)n([C@H](C(=O)OC)C(C)C)c1C)C(C)C
InChIInChI=1S/C21H31N3O7/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/h9-11,16-17H,1-8H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1
InChIKeyLQSBDIKGVLYQOC-IRXDYDNUSA-N
MW437.49 g/mol
LogP1.41
Rot. Bonds8

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

methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 10694261) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
PubChem CID10694261
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Namemethyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(NC(C)=O)c(=O)n([C@H](C(=O)OC)C(C)C)c1C)C(C)C
InChIInChI=1S/C21H31N3O7/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/h9-11,16-17H,1-8H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1
InChIKeyLQSBDIKGVLYQOC-IRXDYDNUSA-N
XLogP1.41
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

Methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3-methylbutanoate
CID 67519659
Methyl 2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate
CID 67519893
Methyl 2-[[5,6-dimethyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
CID 67519919
Methyl 2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoate
CID 67519949
Methyl 2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
CID 67519976
Methyl 2-[(1,6-dibutyl-2-oxo-5-propylpyridine-3-carbonyl)amino]-3-methylbutanoate
CID 67520087
Methyl 2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-4-methylpentanoate
CID 67520147
Methyl 2-[(1-butyl-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate
CID 67520245
Methyl 2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate
CID 67520487
methyl 2-[(1-butyl-5,6-dimethyl-2H-pyridine-3-carbonyl)amino]-3-methylbutanoate
CID 68160946
methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate
CID 69471773
methyl (2S)-2-[[5,6-dimethyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
CID 69472426

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of 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) is methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1cc(NC(C)=O)c(=O)n([C@H](C(=O)OC)C(C)C)c1C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is LQSBDIKGVLYQOC-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N3O7/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/h9-11,16-17H,1-8H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 437.49 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2-methyl-6-oxopyridine-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10694261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).