[2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C20H21ClN2O5 — CID 142590954

IUPAC[2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC2CCC2c2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H21ClN2O5/c1-11(23-19(25)17-18(24)16(27-2)9-10-22-17)20(26)28-15-8-7-14(15)12-3-5-13(21)6-4-12/h3-6,9-11,14-15,24H,7-8H2,1-2H3,(H,23,25)/t11-,14?,15?/m0/s1
InChIKeyWDCLGGWYMLTCJR-QGLTVNCISA-N
MW404.85 g/mol
LogP3.06
Rot. Bonds6

About [2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 142590954) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID142590954
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC2CCC2c2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H21ClN2O5/c1-11(23-19(25)17-18(24)16(27-2)9-10-22-17)20(26)28-15-8-7-14(15)12-3-5-13(21)6-4-12/h3-6,9-11,14-15,24H,7-8H2,1-2H3,(H,23,25)/t11-,14?,15?/m0/s1
InChIKeyWDCLGGWYMLTCJR-QGLTVNCISA-N
XLogP3.06
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate with MolForge

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Related Compounds

[(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466152
[3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138532845
3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
1,2,3,4-tetrahydronaphthalen-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 177338493
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
[2,2-bis(3-methoxyphenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142590955
1-cyclohexylpropyl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 165176388
[2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142590965
[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462956
3-hydroxy-4-methoxy-N-(1-oxopropan-2-yl)pyridine-2-carboxamide
CID 138538614
[(1S,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462031
[(1S)-1-(9H-fluoren-9-yl)ethyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137426443

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 142590954) is [2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC2CCC2c2ccc(Cl)cc2)c1O.
What is the InChIKey of [2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is WDCLGGWYMLTCJR-QGLTVNCISA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-11(23-19(25)17-18(24)16(27-2)9-10-22-17)20(26)28-15-8-7-14(15)12-3-5-13(21)6-4-12/h3-6,9-11,14-15,24H,7-8H2,1-2H3,(H,23,25)/t11-,14?,15?/m0/s1.
What are the key properties of [2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 404.85 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 142590954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).