[(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C26H34N2O7 — CID 121462866

IUPAC[(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCCC[C@@H](Cc1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OCOC(C)=O
InChIInChI=1S/C26H34N2O7/c1-6-10-21(15-20-11-8-7-9-12-20)18(3)35-26(31)17(2)28-25(30)23-24(34-16-33-19(4)29)22(32-5)13-14-27-23/h7-9,11-14,17-18,21H,6,10,15-16H2,1-5H3,(H,28,30)/t17-,18-,21-/m0/s1
InChIKeyFSMFPOYQRKVKHQ-WFXMLNOXSA-N
MW486.57 g/mol
LogP3.70
Rot. Bonds13

About [(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121462866) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is [(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
PubChem CID121462866
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Name[(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCCC[C@@H](Cc1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OCOC(C)=O
InChIInChI=1S/C26H34N2O7/c1-6-10-21(15-20-11-8-7-9-12-20)18(3)35-26(31)17(2)28-25(30)23-24(34-16-33-19(4)29)22(32-5)13-14-27-23/h7-9,11-14,17-18,21H,6,10,15-16H2,1-5H3,(H,28,30)/t17-,18-,21-/m0/s1
InChIKeyFSMFPOYQRKVKHQ-WFXMLNOXSA-N
XLogP3.70
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate
CID 121463006
[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-phenylmethoxybutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462834
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462687
[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463573
[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462250
[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463649
[(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462996
[(2S,3R)-2-[(2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoyl]oxy-4-methylpentan-3-yl] 2-methylpropanoate
CID 121466135
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462187
[4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 121455292
(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121455359

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The IUPAC name of [(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121462866) is [(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for [(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for [(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is CCC[C@@H](Cc1ccccc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OCOC(C)=O.
What is the InChIKey of [(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The InChIKey is FSMFPOYQRKVKHQ-WFXMLNOXSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-6-10-21(15-20-11-8-7-9-12-20)18(3)35-26(31)17(2)28-25(30)23-24(34-16-33-19(4)29)22(32-5)13-14-27-23/h7-9,11-14,17-18,21H,6,10,15-16H2,1-5H3,(H,28,30)/t17-,18-,21-/m0/s1.
What are the key properties of [(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
[(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 486.57 g/mol, XLogP of 3.70, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-benzylhexan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121462866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).