[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C25H32N2O7 — CID 121462257

IUPAC[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-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](OCC(C)C)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C25H32N2O7/c1-15(2)14-32-22(19-10-8-7-9-11-19)17(4)33-25(30)16(3)27-24(29)21-23(34-18(5)28)20(31-6)12-13-26-21/h7-13,15-17,22H,14H2,1-6H3,(H,27,29)/t16-,17-,22+/m0/s1
InChIKeyDDSYDYBCMLOJRG-PNLZDCPESA-N
MW472.54 g/mol
LogP3.48
Rot. Bonds11

About [(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121462257) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is [(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121462257
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-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](OCC(C)C)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C25H32N2O7/c1-15(2)14-32-22(19-10-8-7-9-11-19)17(4)33-25(30)16(3)27-24(29)21-23(34-18(5)28)20(31-6)12-13-26-21/h7-13,15-17,22H,14H2,1-6H3,(H,27,29)/t16-,17-,22+/m0/s1
InChIKeyDDSYDYBCMLOJRG-PNLZDCPESA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462193
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462187
[(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,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462250
[2-[[(2S)-1-[(2S)-1,1-diphenylpropan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 121463652
[(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,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466745
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466157
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(1S,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462031

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121462257) is [(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-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](OCC(C)C)c2ccccc2)c1OC(C)=O.
What is the InChIKey of [(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is DDSYDYBCMLOJRG-PNLZDCPESA-N. The full InChI is InChI=1S/C25H32N2O7/c1-15(2)14-32-22(19-10-8-7-9-11-19)17(4)33-25(30)16(3)27-24(29)21-23(34-18(5)28)20(31-6)12-13-26-21/h7-13,15-17,22H,14H2,1-6H3,(H,27,29)/t16-,17-,22+/m0/s1.
What are the key properties of [(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 472.54 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121462257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).