tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H42N2O5 — CID 11397087

IUPACtert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)NCC[C@@H](c1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H42N2O5/c1-18(2)16-21(23(29)31-8)27-15-14-20(19-12-10-9-11-13-19)22-17-32-26(6,7)28(22)24(30)33-25(3,4)5/h9-13,18,20-22,27H,14-17H2,1-8H3/t20-,21-,22+/m0/s1
InChIKeyWSSMNODIJYQHTH-FDFHNCONSA-N
MW462.63 g/mol
LogP4.71
Rot. Bonds9

About tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11397087) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11397087
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Nametert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)NCC[C@@H](c1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H42N2O5/c1-18(2)16-21(23(29)31-8)27-15-14-20(19-12-10-9-11-13-19)22-17-32-26(6,7)28(22)24(30)33-25(3,4)5/h9-13,18,20-22,27H,14-17H2,1-8H3/t20-,21-,22+/m0/s1
InChIKeyWSSMNODIJYQHTH-FDFHNCONSA-N
XLogP4.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-phenylmethoxycarbonylamino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11410818
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl (4S)-4-[(3S)-5-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11318990
tert-butyl (4S)-2,2-dimethyl-4-[(3S)-5-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pent-1-en-3-yl]-1,3-oxazolidine-3-carboxylate
CID 11456426
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl (4R)-4-[(1S)-1-hydroxy-3-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 177409416
tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 45277540
tert-butyl (4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 86673933
tert-butyl 4-(4-methoxy-4-oxobutan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14523069
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080
tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101074524

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11397087) is tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)[C@H](CC(C)C)NCC[C@@H](c1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WSSMNODIJYQHTH-FDFHNCONSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-18(2)16-21(23(29)31-8)27-15-14-20(19-12-10-9-11-13-19)22-17-32-26(6,7)28(22)24(30)33-25(3,4)5/h9-13,18,20-22,27H,14-17H2,1-8H3/t20-,21-,22+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 462.63 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11397087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).