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

C18H26N2O4 — CID 10735453

IUPACmethyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)N1[C@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C18H26N2O4/c1-12(17(22)23-5)19-16(21)13(2)20-15(11-24-18(20,3)4)14-9-7-6-8-10-14/h6-10,12-13,15H,11H2,1-5H3,(H,19,21)/t12-,13-,15-/m0/s1
InChIKeyLNYRIBSJILZTFD-YDHLFZDLSA-N
MW334.42 g/mol
LogP1.86
Rot. Bonds5

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

methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate (PubChem CID 10735453) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate
PubChem CID10735453
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)N1[C@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C18H26N2O4/c1-12(17(22)23-5)19-16(21)13(2)20-15(11-24-18(20,3)4)14-9-7-6-8-10-14/h6-10,12-13,15H,11H2,1-5H3,(H,19,21)/t12-,13-,15-/m0/s1
InChIKeyLNYRIBSJILZTFD-YDHLFZDLSA-N
XLogP1.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate
CID 134918076
methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate
CID 15233966
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
(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3-carbaldehyde
CID 71352528
[(2S,3R)-2,3-dimethyloxiran-2-yl]-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]methanone
CID 11471355
1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl](113C)ethylidenechromium
CID 11133153
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl (2S)-2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119772930
carbon monoxide;1-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]ethylidenechromium
CID 10927351
methyl 2-(furan-2-ylmethylcarbamoylamino)propanoate
CID 4265713
methyl (2S)-2-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]propanoate
CID 101200785

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate (CID 10735453) is methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](C)N1[C@H](c2ccccc2)COC1(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate?
The InChIKey is LNYRIBSJILZTFD-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(17(22)23-5)19-16(21)13(2)20-15(11-24-18(20,3)4)14-9-7-6-8-10-14/h6-10,12-13,15H,11H2,1-5H3,(H,19,21)/t12-,13-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate has a molecular weight of 334.42 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate is sourced from PubChem (CID 10735453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).