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

C34H48N2O7 — CID 11410818

IUPACtert-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
SMILESCOC(=O)[C@H](CC(C)C)N(CC[C@@H](c1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C34H48N2O7/c1-24(2)21-28(30(37)40-8)35(31(38)41-22-25-15-11-9-12-16-25)20-19-27(26-17-13-10-14-18-26)29-23-42-34(6,7)36(29)32(39)43-33(3,4)5/h9-18,24,27-29H,19-23H2,1-8H3/t27-,28-,29+/m0/s1
InChIKeyPCNDHCYXVGKFNB-YTCPBCGMSA-N
MW596.77 g/mol
LogP6.76
Rot. Bonds11

About 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

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 (PubChem CID 11410818) has the molecular formula C34H48N2O7 and a molecular weight of 596.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11410818
Molecular FormulaC34H48N2O7
Molecular Weight596.77 g/mol
Exact Mass596.35
IUPAC Nametert-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
SMILESCOC(=O)[C@H](CC(C)C)N(CC[C@@H](c1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C34H48N2O7/c1-24(2)21-28(30(37)40-8)35(31(38)41-22-25-15-11-9-12-16-25)20-19-27(26-17-13-10-14-18-26)29-23-42-34(6,7)36(29)32(39)43-33(3,4)5/h9-18,24,27-29H,19-23H2,1-8H3/t27-,28-,29+/m0/s1
InChIKeyPCNDHCYXVGKFNB-YTCPBCGMSA-N
XLogP6.76
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
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-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate
CID 14523272
tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080
benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 13006163
tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101074524
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
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
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
CID 59322115
benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11537097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](CC(C)C)N(CC[C@@H](c1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is PCNDHCYXVGKFNB-YTCPBCGMSA-N. The full InChI is InChI=1S/C34H48N2O7/c1-24(2)21-28(30(37)40-8)35(31(38)41-22-25-15-11-9-12-16-25)20-19-27(26-17-13-10-14-18-26)29-23-42-34(6,7)36(29)32(39)43-33(3,4)5/h9-18,24,27-29H,19-23H2,1-8H3/t27-,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 596.77 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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]-phenylmethoxycarbonylamino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11410818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).