[bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C28H33N3O5 — CID 142606556

IUPAC[bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)ON(C)C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1O
InChIInChI=1S/C28H33N3O5/c1-16-10-17(2)13-21(12-16)25(22-14-18(3)11-19(4)15-22)31(6)36-28(34)20(5)30-27(33)24-26(32)23(35-7)8-9-29-24/h8-15,20,25,32H,1-7H3,(H,30,33)/t20-/m0/s1
InChIKeyZGMOUIIEBRXEDV-FQEVSTJZSA-N
MW491.59 g/mol
LogP4.33
Rot. Bonds8

About [bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 142606556) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is [bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID142606556
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name[bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)ON(C)C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1O
InChIInChI=1S/C28H33N3O5/c1-16-10-17(2)13-21(12-16)25(22-14-18(3)11-19(4)15-22)31(6)36-28(34)20(5)30-27(33)24-26(32)23(35-7)8-9-29-24/h8-15,20,25,32H,1-7H3,(H,30,33)/t20-/m0/s1
InChIKeyZGMOUIIEBRXEDV-FQEVSTJZSA-N
XLogP4.33
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [bis(3,5-dimethylphenyl)methyl-methylamino] (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
[1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142606575
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
3-hydroxy-4-methoxy-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 142046009
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(2S,3S)-3-(4-fluoro-2,6-dimethylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472935
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473102
[(2S)-1-(2-methylpropoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466267
[(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 145115451
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
3-pyridin-3-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 175020711

Frequently Asked Questions

What is the IUPAC name of [bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 142606556) is [bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)ON(C)C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1O.
What is the InChIKey of [bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is ZGMOUIIEBRXEDV-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-16-10-17(2)13-21(12-16)25(22-14-18(3)11-19(4)15-22)31(6)36-28(34)20(5)30-27(33)24-26(32)23(35-7)8-9-29-24/h8-15,20,25,32H,1-7H3,(H,30,33)/t20-/m0/s1.
What are the key properties of [bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 491.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(3,5-dimethylphenyl)methyl-methylamino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 142606556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).