[(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C27H37NO6 — CID 162013300

IUPAC[(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(COCCC(C)C)Cc2ccccc2)c1O
InChIInChI=1S/C27H37NO6/c1-18(2)12-14-33-17-22(16-21-9-7-6-8-10-21)20(4)34-27(31)19(3)15-23(29)25-26(30)24(32-5)11-13-28-25/h6-11,13,18-20,22,30H,12,14-17H2,1-5H3/t19-,20+,22?/m1/s1
InChIKeyYTTPRBWERUKJIP-MFCMXAAESA-N
MW471.59 g/mol
LogP4.86
Rot. Bonds14

About [(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 162013300) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is [(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID162013300
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name[(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(COCCC(C)C)Cc2ccccc2)c1O
InChIInChI=1S/C27H37NO6/c1-18(2)12-14-33-17-22(16-21-9-7-6-8-10-21)20(4)34-27(31)19(3)15-23(29)25-26(30)24(32-5)11-13-28-25/h6-11,13,18-20,22,30H,12,14-17H2,1-5H3/t19-,20+,22?/m1/s1
InChIKeyYTTPRBWERUKJIP-MFCMXAAESA-N
XLogP4.86
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159066073
[(2S,3R)-3-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462850
[(1R,2R)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161267229
(3-benzyl-4-phenoxybutan-2-yl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121455359
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160757988
[(2S,3R)-4,4-dimethyl-3-phenoxypentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013694
[(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158940143
[(2S,3S)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
2-methylpropyl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-(2-methyl-3-phenylpropanoyl)oxybutanoate
CID 18682191
[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160638416
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159699667
1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158898811

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 162013300) is [(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)C(COCCC(C)C)Cc2ccccc2)c1O.
What is the InChIKey of [(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is YTTPRBWERUKJIP-MFCMXAAESA-N. The full InChI is InChI=1S/C27H37NO6/c1-18(2)12-14-33-17-22(16-21-9-7-6-8-10-21)20(4)34-27(31)19(3)15-23(29)25-26(30)24(32-5)11-13-28-25/h6-11,13,18-20,22,30H,12,14-17H2,1-5H3/t19-,20+,22?/m1/s1.
What are the key properties of [(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 471.59 g/mol, XLogP of 4.86, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-benzyl-4-(3-methylbutoxy)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 162013300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).