[(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C27H38N2O6 — CID 121465833

IUPAC[(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCC[C@H](Cc1ccccc1)[C@@H](OCC(C)C)[C@H](C)OC(=O)C(C)NC(=O)c1nccc(OC)c1O
InChIInChI=1S/C27H38N2O6/c1-7-21(15-20-11-9-8-10-12-20)25(34-16-17(2)3)19(5)35-27(32)18(4)29-26(31)23-24(30)22(33-6)13-14-28-23/h8-14,17-19,21,25,30H,7,15-16H2,1-6H3,(H,29,31)/t18?,19-,21+,25-/m0/s1
InChIKeyRMRFXYWRIXYLCY-VPWSAJBTSA-N
MW486.61 g/mol
LogP4.16
Rot. Bonds13

About [(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121465833) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is [(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121465833
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Name[(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCC[C@H](Cc1ccccc1)[C@@H](OCC(C)C)[C@H](C)OC(=O)C(C)NC(=O)c1nccc(OC)c1O
InChIInChI=1S/C27H38N2O6/c1-7-21(15-20-11-9-8-10-12-20)25(34-16-17(2)3)19(5)35-27(32)18(4)29-26(31)23-24(30)22(33-6)13-14-28-23/h8-14,17-19,21,25,30H,7,15-16H2,1-6H3,(H,29,31)/t18?,19-,21+,25-/m0/s1
InChIKeyRMRFXYWRIXYLCY-VPWSAJBTSA-N
XLogP4.16
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121455359
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
[(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465916
[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466517
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930
[4-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462969
2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate
CID 18682191
[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462956
[(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462849
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 134295878
[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462850

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121465833) is [(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is CC[C@H](Cc1ccccc1)[C@@H](OCC(C)C)[C@H](C)OC(=O)C(C)NC(=O)c1nccc(OC)c1O.
What is the InChIKey of [(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is RMRFXYWRIXYLCY-VPWSAJBTSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-7-21(15-20-11-9-8-10-12-20)25(34-16-17(2)3)19(5)35-27(32)18(4)29-26(31)23-24(30)22(33-6)13-14-28-23/h8-14,17-19,21,25,30H,7,15-16H2,1-6H3,(H,29,31)/t18?,19-,21+,25-/m0/s1.
What are the key properties of [(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 486.61 g/mol, XLogP of 4.16, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121465833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).