[(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate

C23H30N2O7 — CID 134294435

IUPAC[(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
SMILESCC[C@H](OC(=O)[C@H](C)NC(=O)c1c(O)c(OC)cc[n+]1[O-])[C@H](Oc1ccccc1)C(C)C
InChIInChI=1S/C23H30N2O7/c1-6-17(21(14(2)3)31-16-10-8-7-9-11-16)32-23(28)15(4)24-22(27)19-20(26)18(30-5)12-13-25(19)29/h7-15,17,21,26H,6H2,1-5H3,(H,24,27)/t15-,17-,21+/m0/s1
InChIKeyRCTPQOAZJSOHPF-HZUJVAHNSA-N
MW446.50 g/mol
LogP2.58
Rot. Bonds10

About [(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate

[(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate (PubChem CID 134294435) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
PubChem CID134294435
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name[(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
SMILESCC[C@H](OC(=O)[C@H](C)NC(=O)c1c(O)c(OC)cc[n+]1[O-])[C@H](Oc1ccccc1)C(C)C
InChIInChI=1S/C23H30N2O7/c1-6-17(21(14(2)3)31-16-10-8-7-9-11-16)32-23(28)15(4)24-22(27)19-20(26)18(30-5)12-13-25(19)29/h7-15,17,21,26H,6H2,1-5H3,(H,24,27)/t15-,17-,21+/m0/s1
InChIKeyRCTPQOAZJSOHPF-HZUJVAHNSA-N
XLogP2.58
TPSA121.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294454
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930
[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294462
[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294450
[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294465
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294453
[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465979
[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466517
[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 135186101
[(4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(4-ethoxy-3-hydroxypyridine-2-carbonyl)amino]propanoate
CID 137444842
[(2S,3S,4S)-3-phenoxy-4-propoxyhex-5-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466386

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
The IUPAC name of [(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate (CID 134294435) is [(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
The canonical SMILES for [(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate is CC[C@H](OC(=O)[C@H](C)NC(=O)c1c(O)c(OC)cc[n+]1[O-])[C@H](Oc1ccccc1)C(C)C.
What is the InChIKey of [(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
The InChIKey is RCTPQOAZJSOHPF-HZUJVAHNSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-6-17(21(14(2)3)31-16-10-8-7-9-11-16)32-23(28)15(4)24-22(27)19-20(26)18(30-5)12-13-25(19)29/h7-15,17,21,26H,6H2,1-5H3,(H,24,27)/t15-,17-,21+/m0/s1.
What are the key properties of [(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
[(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate has a molecular weight of 446.50 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate is sourced from PubChem (CID 134294435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).