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

C21H32N2O4 — CID 11728528

IUPACtert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](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-/m0/s1
InChIKeyYLSNHBHHBXJYOR-ZOBUZTSGSA-N
MW376.50 g/mol
LogP3.03
Rot. Bonds5

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

tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate (PubChem CID 11728528) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate
PubChem CID11728528
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](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-/m0/s1
InChIKeyYLSNHBHHBXJYOR-ZOBUZTSGSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate (CID 11728528) is tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](C)N1[C@H](c2ccccc2)COC1(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate?
The InChIKey is YLSNHBHHBXJYOR-ZOBUZTSGSA-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-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]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 (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate is sourced from PubChem (CID 11728528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).