tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate

C21H32N2O4 — CID 134918076

IUPACtert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate
SMILESCC(NC(=O)C(C)N1[C@@H](c2ccccc2)COC1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-14(19(25)27-20(3,4)5)22-18(24)15(2)23-17(13-26-21(23,6)7)16-11-9-8-10-12-16/h8-12,14-15,17H,13H2,1-7H3,(H,22,24)/t14?,15?,17-/m1/s1
InChIKeyYLSNHBHHBXJYOR-VMBOVVBDSA-N
MW376.50 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate

tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate (PubChem CID 134918076) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate
PubChem CID134918076
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate
SMILESCC(NC(=O)C(C)N1[C@@H](c2ccccc2)COC1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-14(19(25)27-20(3,4)5)22-18(24)15(2)23-17(13-26-21(23,6)7)16-11-9-8-10-12-16/h8-12,14-15,17H,13H2,1-7H3,(H,22,24)/t14?,15?,17-/m1/s1
InChIKeyYLSNHBHHBXJYOR-VMBOVVBDSA-N
XLogP3.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.03
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 (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-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate
CID 15233966
tert-butyl (4R)-2,2-dimethyl-4-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-oxazolidine-3-carboxylate
CID 10427737
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-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]chromium
CID 135076519
tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate
CID 175893228
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
CID 67151557
[(2S,3R)-2,3-dimethyloxiran-2-yl]-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]methanone
CID 11471355
tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate
CID 101443573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate?
The IUPAC name of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate (CID 134918076) is tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate.
What is the SMILES notation for tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate?
The canonical SMILES for tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate is CC(NC(=O)C(C)N1[C@@H](c2ccccc2)COC1(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate?
The InChIKey is YLSNHBHHBXJYOR-VMBOVVBDSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-14(19(25)27-20(3,4)5)22-18(24)15(2)23-17(13-26-21(23,6)7)16-11-9-8-10-12-16/h8-12,14-15,17H,13H2,1-7H3,(H,22,24)/t14?,15?,17-/m1/s1.
What are the key properties of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate?
tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate has a molecular weight of 376.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate is sourced from PubChem (CID 134918076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).