[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate

C25H32N2O7 — CID 121462581

IUPAC[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate
SMILESCCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)Oc2ccccc2)c1OC(C)=O
InChIInChI=1S/C25H32N2O7/c1-7-31-20-13-14-26-21(23(20)33-18(6)28)24(29)27-16(4)25(30)34-22(15(2)3)17(5)32-19-11-9-8-10-12-19/h8-17,22H,7H2,1-6H3,(H,27,29)/t16-,17-,22+/m0/s1
InChIKeyJGBXGBGOXRPVSS-PNLZDCPESA-N
MW472.54 g/mol
LogP3.56
Rot. Bonds11

About [(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate

[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121462581) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is [(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121462581
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate
SMILESCCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)Oc2ccccc2)c1OC(C)=O
InChIInChI=1S/C25H32N2O7/c1-7-31-20-13-14-26-21(23(20)33-18(6)28)24(29)27-16(4)25(30)34-22(15(2)3)17(5)32-19-11-9-8-10-12-19/h8-17,22H,7H2,1-6H3,(H,27,29)/t16-,17-,22+/m0/s1
InChIKeyJGBXGBGOXRPVSS-PNLZDCPESA-N
XLogP3.56
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
[(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate
CID 137444842
[(2S,3R)-2-(4-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462411
[(2S,3R)-4-ethyl-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466627
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465979
[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137444952
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465986
[(2S)-2-(3-chlorophenoxy)-4-methylpentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 137445004
[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466157
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 137445027
[(2S)-1-phenoxy-1-(1,3-thiazol-2-yl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462061
[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462193

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate (CID 121462581) is [(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate is CCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)Oc2ccccc2)c1OC(C)=O.
What is the InChIKey of [(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is JGBXGBGOXRPVSS-PNLZDCPESA-N. The full InChI is InChI=1S/C25H32N2O7/c1-7-31-20-13-14-26-21(23(20)33-18(6)28)24(29)27-16(4)25(30)34-22(15(2)3)17(5)32-19-11-9-8-10-12-19/h8-17,22H,7H2,1-6H3,(H,27,29)/t16-,17-,22+/m0/s1.
What are the key properties of [(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate?
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 472.54 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121462581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).