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

C23H34N2O4 — CID 134917997

IUPACtert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate
SMILESC=CCC(C(=O)NC(C)C(=O)OC(C)(C)C)N1[C@@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C23H34N2O4/c1-8-12-18(20(26)24-16(2)21(27)29-22(3,4)5)25-19(15-28-23(25,6)7)17-13-10-9-11-14-17/h8-11,13-14,16,18-19H,1,12,15H2,2-7H3,(H,24,26)/t16?,18?,19-/m1/s1
InChIKeyKBYNVXPOZBVUBN-NKELODKYSA-N
MW402.54 g/mol
LogP3.59
Rot. Bonds7

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

tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate (PubChem CID 134917997) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate
PubChem CID134917997
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate
SMILESC=CCC(C(=O)NC(C)C(=O)OC(C)(C)C)N1[C@@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C23H34N2O4/c1-8-12-18(20(26)24-16(2)21(27)29-22(3,4)5)25-19(15-28-23(25,6)7)17-13-10-9-11-14-17/h8-11,13-14,16,18-19H,1,12,15H2,2-7H3,(H,24,26)/t16?,18?,19-/m1/s1
InChIKeyKBYNVXPOZBVUBN-NKELODKYSA-N
XLogP3.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate?
The IUPAC name of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate (CID 134917997) is tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate.
What is the SMILES notation for tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate?
The canonical SMILES for tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate is C=CCC(C(=O)NC(C)C(=O)OC(C)(C)C)N1[C@@H](c2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate?
The InChIKey is KBYNVXPOZBVUBN-NKELODKYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-8-12-18(20(26)24-16(2)21(27)29-22(3,4)5)25-19(15-28-23(25,6)7)17-13-10-9-11-14-17/h8-11,13-14,16,18-19H,1,12,15H2,2-7H3,(H,24,26)/t16?,18?,19-/m1/s1.
What are the key properties of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate?
tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]pent-4-enoylamino]propanoate has a molecular weight of 402.54 g/mol, XLogP of 3.59, 7 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]pent-4-enoylamino]propanoate is sourced from PubChem (CID 134917997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).