[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C23H34N2O7 — CID 121466745

IUPAC[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](CC(C)C)OCC2CC2)c1OC(C)=O
InChIInChI=1S/C23H34N2O7/c1-13(2)11-19(30-12-17-7-8-17)15(4)31-23(28)14(3)25-22(27)20-21(32-16(5)26)18(29-6)9-10-24-20/h9-10,13-15,17,19H,7-8,11-12H2,1-6H3,(H,25,27)/t14-,15-,19+/m0/s1
InChIKeyWFOADYJHGSQDCY-YZVOILCLSA-N
MW450.53 g/mol
LogP2.91
Rot. Bonds12

About [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121466745) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121466745
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Name[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](CC(C)C)OCC2CC2)c1OC(C)=O
InChIInChI=1S/C23H34N2O7/c1-13(2)11-19(30-12-17-7-8-17)15(4)31-23(28)14(3)25-22(27)20-21(32-16(5)26)18(29-6)9-10-24-20/h9-10,13-15,17,19H,7-8,11-12H2,1-6H3,(H,25,27)/t14-,15-,19+/m0/s1
InChIKeyWFOADYJHGSQDCY-YZVOILCLSA-N
XLogP2.91
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466449
[(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466374
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797
[(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466336
[(2S,3R)-5-(3-bicyclo[3.3.1]nonanyl)-3-(cyclopropylmethoxy)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 139562947
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462187
[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462257
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465979
[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466157
[(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199221
[(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465916
[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137444952

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121466745) is [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](CC(C)C)OCC2CC2)c1OC(C)=O.
What is the InChIKey of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is WFOADYJHGSQDCY-YZVOILCLSA-N. The full InChI is InChI=1S/C23H34N2O7/c1-13(2)11-19(30-12-17-7-8-17)15(4)31-23(28)14(3)25-22(27)20-21(32-16(5)26)18(29-6)9-10-24-20/h9-10,13-15,17,19H,7-8,11-12H2,1-6H3,(H,25,27)/t14-,15-,19+/m0/s1.
What are the key properties of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 450.53 g/mol, XLogP of 2.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121466745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).