[2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C25H31ClN2O6 — CID 174041124

IUPAC[2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@](C)(C=O)CO[C@@H](C)C(c2ccc(Cl)cc2)C(C)C)c1OC(C)=O
InChIInChI=1S/C25H31ClN2O6/c1-15(2)21(18-7-9-19(26)10-8-18)16(3)33-14-25(5,13-29)28-24(31)22-23(34-17(4)30)20(32-6)11-12-27-22/h7-13,15-16,21H,14H2,1-6H3,(H,28,31)/t16-,21?,25+/m0/s1
InChIKeyBUUQOZGGYYHXFT-VTFGWYHTSA-N
MW490.98 g/mol
LogP4.20
Rot. Bonds11

About [2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 174041124) has the molecular formula C25H31ClN2O6 and a molecular weight of 490.98 g/mol. Its IUPAC name is [2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID174041124
Molecular FormulaC25H31ClN2O6
Molecular Weight490.98 g/mol
Exact Mass490.19
IUPAC Name[2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@](C)(C=O)CO[C@@H](C)C(c2ccc(Cl)cc2)C(C)C)c1OC(C)=O
InChIInChI=1S/C25H31ClN2O6/c1-15(2)21(18-7-9-19(26)10-8-18)16(3)33-14-25(5,13-29)28-24(31)22-23(34-17(4)30)20(32-6)11-12-27-22/h7-13,15-16,21H,14H2,1-6H3,(H,28,31)/t16-,21?,25+/m0/s1
InChIKeyBUUQOZGGYYHXFT-VTFGWYHTSA-N
XLogP4.20
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.98
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 174041063
[2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 155112156
[2-[[(2S)-1-[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)propan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamothioyl]-4-methoxy-3-pyridinyl] acetate
CID 134320564
[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 134294284
[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463562
[2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142590965
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
[(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199548
(2-acetyl-4-methoxy-3-pyridinyl) acetate
CID 58914368
[(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199562
[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137444952
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463694

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 174041124) is [2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccnc(C(=O)N[C@](C)(C=O)CO[C@@H](C)C(c2ccc(Cl)cc2)C(C)C)c1OC(C)=O.
What is the InChIKey of [2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is BUUQOZGGYYHXFT-VTFGWYHTSA-N. The full InChI is InChI=1S/C25H31ClN2O6/c1-15(2)21(18-7-9-19(26)10-8-18)16(3)33-14-25(5,13-29)28-24(31)22-23(34-17(4)30)20(32-6)11-12-27-22/h7-13,15-16,21H,14H2,1-6H3,(H,28,31)/t16-,21?,25+/m0/s1.
What are the key properties of [2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 490.98 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[(2S,3S)-3-(4-chlorophenyl)-4-methylpentan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 174041124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).