[(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C23H36N2O8 — CID 121462754

IUPAC[(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C(C)C)[C@H](C)OCC(C)C)c1OCOC(C)=O
InChIInChI=1S/C23H36N2O8/c1-13(2)11-30-16(6)20(14(3)4)33-23(28)15(5)25-22(27)19-21(32-12-31-17(7)26)18(29-8)9-10-24-19/h9-10,13-16,20H,11-12H2,1-8H3,(H,25,27)/t15-,16-,20-/m0/s1
InChIKeyLASHKGGVVUNIAM-FTRWYGJKSA-N
MW468.55 g/mol
LogP2.74
Rot. Bonds13

About [(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121462754) has the molecular formula C23H36N2O8 and a molecular weight of 468.55 g/mol. Its IUPAC name is [(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name[(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
PubChem CID121462754
Molecular FormulaC23H36N2O8
Molecular Weight468.55 g/mol
Exact Mass468.25
IUPAC Name[(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C(C)C)[C@H](C)OCC(C)C)c1OCOC(C)=O
InChIInChI=1S/C23H36N2O8/c1-13(2)11-30-16(6)20(14(3)4)33-23(28)15(5)25-22(27)19-21(32-12-31-17(7)26)18(29-8)9-10-24-19/h9-10,13-16,20H,11-12H2,1-8H3,(H,25,27)/t15-,16-,20-/m0/s1
InChIKeyLASHKGGVVUNIAM-FTRWYGJKSA-N
XLogP2.74
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-2-[(2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoyl]oxy-4-methylpentan-3-yl] 2-methylpropanoate
CID 121466135
[(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466374
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 137445027
[(2S)-2-(3-chlorophenoxy)-4-methylpentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 137445004
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
[(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 137444882
[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463573
[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137444952
[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463920
[(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199469
[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463562
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463907

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The IUPAC name of [(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121462754) is [(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for [(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for [(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C(C)C)[C@H](C)OCC(C)C)c1OCOC(C)=O.
What is the InChIKey of [(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The InChIKey is LASHKGGVVUNIAM-FTRWYGJKSA-N. The full InChI is InChI=1S/C23H36N2O8/c1-13(2)11-30-16(6)20(14(3)4)33-23(28)15(5)25-22(27)19-21(32-12-31-17(7)26)18(29-8)9-10-24-19/h9-10,13-16,20H,11-12H2,1-8H3,(H,25,27)/t15-,16-,20-/m0/s1.
What are the key properties of [(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
[(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 468.55 g/mol, XLogP of 2.74, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121462754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).