N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide

C20H33N3O4 — CID 139307662

IUPACN-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)N[C@@H](CCCCCN)C(=O)COc1cc(C)nc(C)c1
InChIInChI=1S/C20H33N3O4/c1-14-11-16(12-15(2)22-14)27-13-18(24)17(9-7-6-8-10-21)23-19(25)20(3,4)26-5/h11-12,17H,6-10,13,21H2,1-5H3,(H,23,25)/t17-/m0/s1
InChIKeyURAQNQQATMKTKJ-KRWDZBQOSA-N
MW379.50 g/mol
LogP2.08
Rot. Bonds12

About N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide

N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide (PubChem CID 139307662) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide
PubChem CID139307662
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC NameN-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)N[C@@H](CCCCCN)C(=O)COc1cc(C)nc(C)c1
InChIInChI=1S/C20H33N3O4/c1-14-11-16(12-15(2)22-14)27-13-18(24)17(9-7-6-8-10-21)23-19(25)20(3,4)26-5/h11-12,17H,6-10,13,21H2,1-5H3,(H,23,25)/t17-/m0/s1
InChIKeyURAQNQQATMKTKJ-KRWDZBQOSA-N
XLogP2.08
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide?
The IUPAC name of N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide (CID 139307662) is N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide.
What is the SMILES notation for N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide?
The canonical SMILES for N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)N[C@@H](CCCCCN)C(=O)COc1cc(C)nc(C)c1.
What is the InChIKey of N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide?
The InChIKey is URAQNQQATMKTKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-14-11-16(12-15(2)22-14)27-13-18(24)17(9-7-6-8-10-21)23-19(25)20(3,4)26-5/h11-12,17H,6-10,13,21H2,1-5H3,(H,23,25)/t17-/m0/s1.
What are the key properties of N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide?
N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide has a molecular weight of 379.50 g/mol, XLogP of 2.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-8-amino-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 139307662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).