4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol

C28H34N2O6 — CID 145114601

IUPAC4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)CC(C)C)c1O.Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H24N2O5.C12H10O/c1-9(2)8-10(3)23-16(21)11(4)18-15(20)13-14(19)12(22-5)6-7-17-13;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h6-7,9-11,19H,8H2,1-5H3,(H,18,20);1-9,13H/t10?,11-;/m0./s1
InChIKeyKNSYBOGJASPDAE-GQNCZFCYSA-N
MW494.59 g/mol
LogP4.95
Rot. Bonds8

About 4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol

4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol (PubChem CID 145114601) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol.

Molecular Properties

Compound Name4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol
PubChem CID145114601
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)CC(C)C)c1O.Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H24N2O5.C12H10O/c1-9(2)8-10(3)23-16(21)11(4)18-15(20)13-14(19)12(22-5)6-7-17-13;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h6-7,9-11,19H,8H2,1-5H3,(H,18,20);1-9,13H/t10?,11-;/m0./s1
InChIKeyKNSYBOGJASPDAE-GQNCZFCYSA-N
XLogP4.95
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
[(2S)-1-(2-methylpropoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466267
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(2S)-4-methylpent-4-en-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 145115451
[(2S,3R)-4-methyl-3-(4-phenylphenoxy)pentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466534
[(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 134295878
[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466748
[(1S)-1-(9H-fluoren-9-yl)ethyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137426443
3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(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

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol?
The IUPAC name of 4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol (CID 145114601) is 4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol.
What is the SMILES notation for 4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol?
The canonical SMILES for 4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)CC(C)C)c1O.Oc1cccc(-c2ccccc2)c1.
What is the InChIKey of 4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol?
The InChIKey is KNSYBOGJASPDAE-GQNCZFCYSA-N. The full InChI is InChI=1S/C16H24N2O5.C12H10O/c1-9(2)8-10(3)23-16(21)11(4)18-15(20)13-14(19)12(22-5)6-7-17-13;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h6-7,9-11,19H,8H2,1-5H3,(H,18,20);1-9,13H/t10?,11-;/m0./s1.
What are the key properties of 4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol?
4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol has a molecular weight of 494.59 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate;3-phenylphenol is sourced from PubChem (CID 145114601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).