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

C22H27FN2O5 — CID 135199293

IUPAC[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)C(C)C)c1O
InChIInChI=1S/C22H27FN2O5/c1-12(2)18(15-6-8-16(23)9-7-15)14(4)30-22(28)13(3)25-21(27)19-20(26)17(29-5)10-11-24-19/h6-14,18,26H,1-5H3,(H,25,27)/t13-,14-,18?/m0/s1
InChIKeyBJUPRCJROUAQML-QPKCZYJBSA-N
MW418.47 g/mol
LogP3.42
Rot. Bonds8

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

[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 135199293) has the molecular formula C22H27FN2O5 and a molecular weight of 418.47 g/mol. Its IUPAC name is [(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID135199293
Molecular FormulaC22H27FN2O5
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Name[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)C(C)C)c1O
InChIInChI=1S/C22H27FN2O5/c1-12(2)18(15-6-8-16(23)9-7-15)14(4)30-22(28)13(3)25-21(27)19-20(26)17(29-5)10-11-24-19/h6-14,18,26H,1-5H3,(H,25,27)/t13-,14-,18?/m0/s1
InChIKeyBJUPRCJROUAQML-QPKCZYJBSA-N
XLogP3.42
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781
[4-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462969
[(2R,3R)-3-(4-fluoro-2-methoxyphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473130
[(2S,3S)-3-(4-fluoro-2,6-dimethylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472935
[2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 139473028
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463585
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] 3,3,3-trifluoro-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463840
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate
CID 121463633
[(2S,3R)-4-(4-fluorophenyl)-3-[(4-fluorophenyl)methoxymethyl]butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462849
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137426465
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 [(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 135199293) is [(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(F)cc2)C(C)C)c1O.
What is the InChIKey of [(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is BJUPRCJROUAQML-QPKCZYJBSA-N. The full InChI is InChI=1S/C22H27FN2O5/c1-12(2)18(15-6-8-16(23)9-7-15)14(4)30-22(28)13(3)25-21(27)19-20(26)17(29-5)10-11-24-19/h6-14,18,26H,1-5H3,(H,25,27)/t13-,14-,18?/m0/s1.
What are the key properties of [(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 418.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 135199293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).