(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C27H30N2O6 — CID 121455359

IUPAC(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)C(COc2ccccc2)Cc2ccccc2)c1O
InChIInChI=1S/C27H30N2O6/c1-18(29-26(31)24-25(30)23(33-3)14-15-28-24)27(32)35-19(2)21(16-20-10-6-4-7-11-20)17-34-22-12-8-5-9-13-22/h4-15,18-19,21,30H,16-17H2,1-3H3,(H,29,31)/t18-,19?,21?/m0/s1
InChIKeySJCZLZLYVLLRLU-JSOIOWGOSA-N
MW478.55 g/mol
LogP3.78
Rot. Bonds11

About (3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121455359) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121455359
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)C(COc2ccccc2)Cc2ccccc2)c1O
InChIInChI=1S/C27H30N2O6/c1-18(29-26(31)24-25(30)23(33-3)14-15-28-24)27(32)35-19(2)21(16-20-10-6-4-7-11-20)17-34-22-12-8-5-9-13-22/h4-15,18-19,21,30H,16-17H2,1-3H3,(H,29,31)/t18-,19?,21?/m0/s1
InChIKeySJCZLZLYVLLRLU-JSOIOWGOSA-N
XLogP3.78
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466517
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159066073
[(2S,3R,4R)-4-benzyl-3-(2-methylpropoxy)hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465833
[4-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462969
[(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462849
[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462850
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462956
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of (3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121455359) is (3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for (3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for (3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)C(COc2ccccc2)Cc2ccccc2)c1O.
What is the InChIKey of (3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is SJCZLZLYVLLRLU-JSOIOWGOSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-18(29-26(31)24-25(30)23(33-3)14-15-28-24)27(32)35-19(2)21(16-20-10-6-4-7-11-20)17-34-22-12-8-5-9-13-22/h4-15,18-19,21,30H,16-17H2,1-3H3,(H,29,31)/t18-,19?,21?/m0/s1.
What are the key properties of (3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 478.55 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121455359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).