[(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C25H42N2O8 — CID 137444882

IUPAC[(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCCOCOCOc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)OCCC(C)C
InChIInChI=1S/C25H42N2O8/c1-9-31-14-32-15-34-23-20(30-8)10-12-26-21(23)24(28)27-18(6)25(29)35-22(17(4)5)19(7)33-13-11-16(2)3/h10,12,16-19,22H,9,11,13-15H2,1-8H3,(H,27,28)/t18-,19-,22+/m0/s1
InChIKeyFMVPYGSTLBRUKN-CNNODRBYSA-N
MW498.62 g/mol
LogP3.57
Rot. Bonds17

About [(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 137444882) has the molecular formula C25H42N2O8 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name[(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
PubChem CID137444882
Molecular FormulaC25H42N2O8
Molecular Weight498.62 g/mol
Exact Mass498.29
IUPAC Name[(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCCOCOCOc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)OCCC(C)C
InChIInChI=1S/C25H42N2O8/c1-9-31-14-32-15-34-23-20(30-8)10-12-26-21(23)24(28)27-18(6)25(29)35-22(17(4)5)19(7)33-13-11-16(2)3/h10,12,16-19,22H,9,11,13-15H2,1-8H3,(H,27,28)/t18-,19-,22+/m0/s1
InChIKeyFMVPYGSTLBRUKN-CNNODRBYSA-N
XLogP3.57
TPSA114.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462754
[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137444952
[(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
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
[(2S,3R)-2-(4-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462411
[(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199469
[(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466449
[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463573

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The IUPAC name of [(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 137444882) is [(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for [(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for [(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is CCOCOCOc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)OCCC(C)C.
What is the InChIKey of [(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The InChIKey is FMVPYGSTLBRUKN-CNNODRBYSA-N. The full InChI is InChI=1S/C25H42N2O8/c1-9-31-14-32-15-34-23-20(30-8)10-12-26-21(23)24(28)27-18(6)25(29)35-22(17(4)5)19(7)33-13-11-16(2)3/h10,12,16-19,22H,9,11,13-15H2,1-8H3,(H,27,28)/t18-,19-,22+/m0/s1.
What are the key properties of [(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
[(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 498.62 g/mol, XLogP of 3.57, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 137444882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).