lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide

C83H129BrClLiN14O37S4 — CID 157225503

About lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide

lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide (PubChem CID 157225503) has the molecular formula C83H129BrClLiN14O37S4 and a molecular weight of 2165.57 g/mol. Its IUPAC name is lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide.

Molecular Properties

• Compound Name: lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide
• PubChem CID: 157225503
• Molecular Formula: C83H129BrClLiN14O37S4
• Molecular Weight: 2165.57 g/mol
• Exact Mass: 2162.66
• IUPAC Name: lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide
• SMILES: C.C=CCCCBr.C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-].CC(C)(C)OC(=O)N[C@@H](CN)C(=O)O.COC(=O)[C@H](CN)NC(=O)OC(C)(C)C.COC(=O)[C@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C.O=[N+]([O-])c1ccccc1S(=O)(=O)Cl.[Li+].[OH-]
• InChI: InChI=1S/C20H29N3O8S.C19H27N3O8S.C15H21N3O8S.C9H18N2O4.C8H16N2O4.C6H4ClNO4S.C5H9Br.CH4.Li.H2O/c1-6-7-10-13-22(32(28,29)17-12-9-8-11-16(17)23(26)27)14-15(18(24)30-5)21-19(25)31-20(2,3)4;1-5-6-9-12-21(13-14(17(23)24)20-18(25)30-19(2,3)4)31(28,29)16-11-8-7-10-15(16)22(26)27;1-15(2,3)26-14(20)17-10(13(19)25-4)9-16-27(23,24)12-8-6-5-7-11(12)18(21)22;1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;1-8(2,3)14-7(13)10-5(4-9)6(11)12;7-13(11,12)6-4-2-1-3-5(6)8(9)10;1-2-3-4-5-6;;;/h6,8-9,11-12,15H,1,7,10,13-14H2,2-5H3,(H,21,25);5,7-8,10-11,14H,1,6,9,12-13H2,2-4H3,(H,20,25)(H,23,24);5-8,10,16H,9H2,1-4H3,(H,17,20);6H,5,10H2,1-4H3,(H,11,13);5H,4,9H2,1-3H3,(H,10,13)(H,11,12);1-4H;2H,1,3-5H2;1H4;;1H2/q;;;;;;;;+1;/p-1/t15-;14-;10-;6-;5-;;;;;/m00000...../s1
• InChIKey: ATMJKPALONIVDS-ZKCGPRRRSA-M
• XLogP: 7.35
• TPSA: 754.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 40
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2165.57
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide?

The IUPAC name of lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide (CID 157225503) is lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide.

What is the SMILES notation for lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide?

The canonical SMILES for lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide is C.C=CCCCBr.C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-].CC(C)(C)OC(=O)N[C@@H](CN)C(=O)O.COC(=O)[C@H](CN)NC(=O)OC(C)(C)C.COC(=O)[C@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C.O=[N+]([O-])c1ccccc1S(=O)(=O)Cl.[Li+].[OH-].

What is the InChIKey of lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide?

The InChIKey is ATMJKPALONIVDS-ZKCGPRRRSA-M. The full InChI is InChI=1S/C20H29N3O8S.C19H27N3O8S.C15H21N3O8S.C9H18N2O4.C8H16N2O4.C6H4ClNO4S.C5H9Br.CH4.Li.H2O/c1-6-7-10-13-22(32(28,29)17-12-9-8-11-16(17)23(26)27)14-15(18(24)30-5)21-19(25)31-20(2,3)4;1-5-6-9-12-21(13-14(17(23)24)20-18(25)30-19(2,3)4)31(28,29)16-11-8-7-10-15(16)22(26)27;1-15(2,3)26-14(20)17-10(13(19)25-4)9-16-27(23,24)12-8-6-5-7-11(12)18(21)22;1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;1-8(2,3)14-7(13)10-5(4-9)6(11)12;7-13(11,12)6-4-2-1-3-5(6)8(9)10;1-2-3-4-5-6;;;/h6,8-9,11-12,15H,1,7,10,13-14H2,2-5H3,(H,21,25);5,7-8,10-11,14H,1,6,9,12-13H2,2-4H3,(H,20,25)(H,23,24);5-8,10,16H,9H2,1-4H3,(H,17,20);6H,5,10H2,1-4H3,(H,11,13);5H,4,9H2,1-3H3,(H,10,13)(H,11,12);1-4H;2H,1,3-5H2;1H4;;1H2/q;;;;;;;;+1;/p-1/t15-;14-;10-;6-;5-;;;;;/m00000...../s1.

What are the key properties of lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide?

lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide has a molecular weight of 2165.57 g/mol, XLogP of 7.35, 40 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-bromopent-1-ene;methane;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoic acid;2-nitrobenzenesulfonyl chloride;hydroxide is sourced from PubChem (CID 157225503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).