methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate

C21H34N2O4 — CID 69471773

IUPACmethyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate
SMILESCCCCCCCn1c(C)c(C)cc(C(=O)N[C@H](C(=O)OC)C(C)C)c1=O
InChIInChI=1S/C21H34N2O4/c1-7-8-9-10-11-12-23-16(5)15(4)13-17(20(23)25)19(24)22-18(14(2)3)21(26)27-6/h13-14,18H,7-12H2,1-6H3,(H,22,24)/t18-/m0/s1
InChIKeyHOIPEUFSRWQPML-SFHVURJKSA-N
MW378.51 g/mol
LogP3.36
Rot. Bonds10

About methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate

methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate (PubChem CID 69471773) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate
PubChem CID69471773
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Namemethyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate
SMILESCCCCCCCn1c(C)c(C)cc(C(=O)N[C@H](C(=O)OC)C(C)C)c1=O
InChIInChI=1S/C21H34N2O4/c1-7-8-9-10-11-12-23-16(5)15(4)13-17(20(23)25)19(24)22-18(14(2)3)21(26)27-6/h13-14,18H,7-12H2,1-6H3,(H,22,24)/t18-/m0/s1
InChIKeyHOIPEUFSRWQPML-SFHVURJKSA-N
XLogP3.36
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate (CID 69471773) is methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate is CCCCCCCn1c(C)c(C)cc(C(=O)N[C@H](C(=O)OC)C(C)C)c1=O.
What is the InChIKey of methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate?
The InChIKey is HOIPEUFSRWQPML-SFHVURJKSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-7-8-9-10-11-12-23-16(5)15(4)13-17(20(23)25)19(24)22-18(14(2)3)21(26)27-6/h13-14,18H,7-12H2,1-6H3,(H,22,24)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate has a molecular weight of 378.51 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-heptyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 69471773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).