[2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

C24H29FN2O6 — CID 139473028

IUPAC[2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](C)c2ccc(F)cc2)c1OC(=O)C(C)C
InChIInChI=1S/C24H29FN2O6/c1-13(2)23(29)33-21-19(31-6)11-12-26-20(21)22(28)27-15(4)24(30)32-16(5)14(3)17-7-9-18(25)10-8-17/h7-16H,1-6H3,(H,27,28)/t14-,15-,16+/m0/s1
InChIKeyNBRPQPKBVXQBME-HRCADAONSA-N
MW460.50 g/mol
LogP3.64
Rot. Bonds9

About [2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

[2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (PubChem CID 139473028) has the molecular formula C24H29FN2O6 and a molecular weight of 460.50 g/mol. Its IUPAC name is [2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
PubChem CID139473028
Molecular FormulaC24H29FN2O6
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name[2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](C)c2ccc(F)cc2)c1OC(=O)C(C)C
InChIInChI=1S/C24H29FN2O6/c1-13(2)23(29)33-21-19(31-6)11-12-26-20(21)22(28)27-15(4)24(30)32-16(5)14(3)17-7-9-18(25)10-8-17/h7-16H,1-6H3,(H,27,28)/t14-,15-,16+/m0/s1
InChIKeyNBRPQPKBVXQBME-HRCADAONSA-N
XLogP3.64
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methoxy-2-[[(2S)-1-[3-(2-methylphenyl)butan-2-yloxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 156812688
[2-[[(2S)-1-[(2S)-1,1-diphenylpropan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 121463652
[2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758794
[4-methoxy-2-[[1-oxo-1-[(2S,3S)-3-[2-(trifluoromethyl)phenyl]butan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 139466102
[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199293
[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]-3-methylbutanoate
CID 139473136
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463907
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463453
[(2R,3R)-3-(4-fluoro-2-methoxyphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473130
[(2S,3R)-2-(4-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462411
[4-methoxy-2-[[(2S)-1-(3-methylbutan-2-ylamino)-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 162758923

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?
The IUPAC name of [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) is [2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.
What is the SMILES notation for [2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?
The canonical SMILES for [2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](C)c2ccc(F)cc2)c1OC(=O)C(C)C.
What is the InChIKey of [2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?
The InChIKey is NBRPQPKBVXQBME-HRCADAONSA-N. The full InChI is InChI=1S/C24H29FN2O6/c1-13(2)23(29)33-21-19(31-6)11-12-26-20(21)22(28)27-15(4)24(30)32-16(5)14(3)17-7-9-18(25)10-8-17/h7-16H,1-6H3,(H,27,28)/t14-,15-,16+/m0/s1.
What are the key properties of [2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?
[2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate has a molecular weight of 460.50 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 139473028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).