[1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C25H27N3O5 — CID 142606575

IUPAC[1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)ON(C)C(C)(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C25H27N3O5/c1-17(27-23(30)21-22(29)20(32-4)15-16-26-21)24(31)33-28(3)25(2,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,29H,1-4H3,(H,27,30)/t17-/m0/s1
InChIKeyHOMQKHAKORXWJC-KRWDZBQOSA-N
MW449.51 g/mol
LogP3.27
Rot. Bonds8

About [1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 142606575) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID142606575
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)ON(C)C(C)(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C25H27N3O5/c1-17(27-23(30)21-22(29)20(32-4)15-16-26-21)24(31)33-28(3)25(2,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,29H,1-4H3,(H,27,30)/t17-/m0/s1
InChIKeyHOMQKHAKORXWJC-KRWDZBQOSA-N
XLogP3.27
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
[bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142606556
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138532845
[(1S)-1-(9H-fluoren-9-yl)ethyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137426443
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
(2-phenoxy-2-phenylethyl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 145114799
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035
[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466517
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930

Frequently Asked Questions

What is the IUPAC name of [1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 142606575) is [1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)ON(C)C(C)(c2ccccc2)c2ccccc2)c1O.
What is the InChIKey of [1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is HOMQKHAKORXWJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-17(27-23(30)21-22(29)20(32-4)15-16-26-21)24(31)33-28(3)25(2,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,29H,1-4H3,(H,27,30)/t17-/m0/s1.
What are the key properties of [1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 449.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 142606575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).