methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate

C27H36N2O4 — CID 15233966

IUPACmethyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate
SMILESCCC[C@@](Cc1ccccc1)(NC(=O)[C@H](C)N1[C@H](c2ccccc2)COC1(C)C)C(=O)OC
InChIInChI=1S/C27H36N2O4/c1-6-17-27(25(31)32-5,18-21-13-9-7-10-14-21)28-24(30)20(2)29-23(19-33-26(29,3)4)22-15-11-8-12-16-22/h7-16,20,23H,6,17-19H2,1-5H3,(H,28,30)/t20-,23-,27-/m0/s1
InChIKeyYZMBTWMISZXZGY-XAXKJMDRSA-N
MW452.60 g/mol
LogP4.26
Rot. Bonds9

About methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate

methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate (PubChem CID 15233966) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate
PubChem CID15233966
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Namemethyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate
SMILESCCC[C@@](Cc1ccccc1)(NC(=O)[C@H](C)N1[C@H](c2ccccc2)COC1(C)C)C(=O)OC
InChIInChI=1S/C27H36N2O4/c1-6-17-27(25(31)32-5,18-21-13-9-7-10-14-21)28-24(30)20(2)29-23(19-33-26(29,3)4)22-15-11-8-12-16-22/h7-16,20,23H,6,17-19H2,1-5H3,(H,28,30)/t20-,23-,27-/m0/s1
InChIKeyYZMBTWMISZXZGY-XAXKJMDRSA-N
XLogP4.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate
CID 10735453
tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate
CID 134918076
tert-butyl (2S)-1-[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]pyrrolidine-2-carboxylate
CID 135004399
methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate
CID 10390874
methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate
CID 45141206
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
benzyl (4S)-2,2-dimethyl-4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1,3-oxazolidine-3-carboxylate
CID 178002813
[1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylethylidene]chromium
CID 134872179
methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate
CID 46180296
(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3-carbaldehyde
CID 71352528
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl](113C)ethylidenechromium
CID 11133153

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate (CID 15233966) is methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate is CCC[C@@](Cc1ccccc1)(NC(=O)[C@H](C)N1[C@H](c2ccccc2)COC1(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate?
The InChIKey is YZMBTWMISZXZGY-XAXKJMDRSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-6-17-27(25(31)32-5,18-21-13-9-7-10-14-21)28-24(30)20(2)29-23(19-33-26(29,3)4)22-15-11-8-12-16-22/h7-16,20,23H,6,17-19H2,1-5H3,(H,28,30)/t20-,23-,27-/m0/s1.
What are the key properties of methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate?
methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate has a molecular weight of 452.60 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate is sourced from PubChem (CID 15233966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).