benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate

C86H121N9O24S — CID 158658473

IUPACbenzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate
SMILESCCC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1.CCSC(=O)CC[C@@H](C)N(C)C(=O)OCc1ccccc1.COC(=O)[C@H](CCC=O)N(C)C(=O)OCc1ccccc1.COC(=O)[C@H](CCCN)N(C)C(=O)OCc1ccccc1.COC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H40N4O8.C16H23NO3S.C15H22N2O4.C15H19NO5.C14H17NO4/c1-25(2,3)37-22(32)28-21(29-23(33)38-26(4,5)6)27-16-12-15-19(20(31)35-8)30(7)24(34)36-17-18-13-10-9-11-14-18;1-4-21-15(18)11-10-13(2)17(3)16(19)20-12-14-8-6-5-7-9-14;1-17(13(9-6-10-16)14(18)20-2)15(19)21-11-12-7-4-3-5-8-12;1-16(13(9-6-10-17)14(18)20-2)15(19)21-11-12-7-4-3-5-8-12;1-2-6-12-13(16)19-10-15(12)14(17)18-9-11-7-4-3-5-8-11/h9-11,13-14,19H,12,15-17H2,1-8H3,(H2,27,28,29,32,33);5-9,13H,4,10-12H2,1-3H3;3-5,7-8,13H,6,9-11,16H2,1-2H3;3-5,7-8,10,13H,6,9,11H2,1-2H3;3-5,7-8,12H,2,6,9-10H2,1H3/t19-;3*13-;12-/m01000/s1
InChIKeyICLJSZZCESILIE-KVQWSXFPSA-N
MW1697.02 g/mol
LogP13.31
Rot. Bonds33

About benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate

benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate (PubChem CID 158658473) has the molecular formula C86H121N9O24S and a molecular weight of 1697.02 g/mol. Its IUPAC name is benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate
PubChem CID158658473
Molecular FormulaC86H121N9O24S
Molecular Weight1697.02 g/mol
Exact Mass1695.82
IUPAC Namebenzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate
SMILESCCC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1.CCSC(=O)CC[C@@H](C)N(C)C(=O)OCc1ccccc1.COC(=O)[C@H](CCC=O)N(C)C(=O)OCc1ccccc1.COC(=O)[C@H](CCCN)N(C)C(=O)OCc1ccccc1.COC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H40N4O8.C16H23NO3S.C15H22N2O4.C15H19NO5.C14H17NO4/c1-25(2,3)37-22(32)28-21(29-23(33)38-26(4,5)6)27-16-12-15-19(20(31)35-8)30(7)24(34)36-17-18-13-10-9-11-14-18;1-4-21-15(18)11-10-13(2)17(3)16(19)20-12-14-8-6-5-7-9-14;1-17(13(9-6-10-16)14(18)20-2)15(19)21-11-12-7-4-3-5-8-12;1-16(13(9-6-10-17)14(18)20-2)15(19)21-11-12-7-4-3-5-8-12;1-2-6-12-13(16)19-10-15(12)14(17)18-9-11-7-4-3-5-8-11/h9-11,13-14,19H,12,15-17H2,1-8H3,(H2,27,28,29,32,33);5-9,13H,4,10-12H2,1-3H3;3-5,7-8,13H,6,9-11,16H2,1-2H3;3-5,7-8,10,13H,6,9,11H2,1-2H3;3-5,7-8,12H,2,6,9-10H2,1H3/t19-;3*13-;12-/m01000/s1
InChIKeyICLJSZZCESILIE-KVQWSXFPSA-N
XLogP13.31
TPSA402.08 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds33
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001697.02
LogP ≤ 513.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate with MolForge

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Related Compounds

methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 12012207
benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10947705
benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 59168843
benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 174342570
5-[(4R)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]pentanoic acid
CID 139786436
benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 70149500
benzyl 4-[2-[methyl(2-methylpropoxy)phosphoryl]ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 14596281
benzyl (4S)-4-(2-diethoxyphosphanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67742203
tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 159211057
benzyl (4S)-4-[5-(1,3-dioxolan-2-yl)-3-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 15669878
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
benzyl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 14596285

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate?
The IUPAC name of benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate (CID 158658473) is benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate?
The canonical SMILES for benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate is CCC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1.CCSC(=O)CC[C@@H](C)N(C)C(=O)OCc1ccccc1.COC(=O)[C@H](CCC=O)N(C)C(=O)OCc1ccccc1.COC(=O)[C@H](CCCN)N(C)C(=O)OCc1ccccc1.COC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate?
The InChIKey is ICLJSZZCESILIE-KVQWSXFPSA-N. The full InChI is InChI=1S/C26H40N4O8.C16H23NO3S.C15H22N2O4.C15H19NO5.C14H17NO4/c1-25(2,3)37-22(32)28-21(29-23(33)38-26(4,5)6)27-16-12-15-19(20(31)35-8)30(7)24(34)36-17-18-13-10-9-11-14-18;1-4-21-15(18)11-10-13(2)17(3)16(19)20-12-14-8-6-5-7-9-14;1-17(13(9-6-10-16)14(18)20-2)15(19)21-11-12-7-4-3-5-8-12;1-16(13(9-6-10-17)14(18)20-2)15(19)21-11-12-7-4-3-5-8-12;1-2-6-12-13(16)19-10-15(12)14(17)18-9-11-7-4-3-5-8-11/h9-11,13-14,19H,12,15-17H2,1-8H3,(H2,27,28,29,32,33);5-9,13H,4,10-12H2,1-3H3;3-5,7-8,13H,6,9-11,16H2,1-2H3;3-5,7-8,10,13H,6,9,11H2,1-2H3;3-5,7-8,12H,2,6,9-10H2,1H3/t19-;3*13-;12-/m01000/s1.
What are the key properties of benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate?
benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate has a molecular weight of 1697.02 g/mol, XLogP of 13.31, 33 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-oxo-4-propyl-1,3-oxazolidine-3-carboxylate;S-ethyl (4R)-4-[methyl(phenylmethoxycarbonyl)amino]pentanethioate;methyl (2S)-5-amino-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate;methyl (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanoate is sourced from PubChem (CID 158658473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).