tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride

C93H133Cl5IN11O18 — CID 162214463

About tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride

tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride (PubChem CID 162214463) has the molecular formula C93H133Cl5IN11O18 and a molecular weight of 1997.31 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride
• PubChem CID: 162214463
• Molecular Formula: C93H133Cl5IN11O18
• Molecular Weight: 1997.31 g/mol
• Exact Mass: 1993.73
• IUPAC Name: tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride
• SMILES: CC[C@H](C)[C@H](N)C(=O)OC(C)(C)C.CC[C@H](C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC[C@H](C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)OC(C)(C)C.CC[C@H](C)[C@H](NC(=O)c1ccncc1)C(=O)OC(C)(C)C.C[C@@H](Cc1ccccc1)NC(=O)OCCl.Cl.Cl.O=C(Cl)c1ccncc1.[Cl-].[I-]
• InChI: InChI=1S/C27H37N3O5.C23H29N3O5.C16H24N2O3.C11H14ClNO2.C10H21NO2.C6H4ClNO.3ClH.HI/c1-7-19(2)23(25(32)35-27(4,5)6)29-24(31)22-13-15-30(16-14-22)18-34-26(33)28-20(3)17-21-11-9-8-10-12-21;1-4-16(2)20(22(28)29)25-21(27)19-10-12-26(13-11-19)15-31-23(30)24-17(3)14-18-8-6-5-7-9-18;1-6-11(2)13(15(20)21-16(3,4)5)18-14(19)12-7-9-17-10-8-12;1-9(13-11(14)15-8-12)7-10-5-3-2-4-6-10;1-6-7(2)8(11)9(12)13-10(3,4)5;7-6(9)5-1-3-8-4-2-5;;;;/h8-16,19-20,23H,7,17-18H2,1-6H3,(H-,28,29,31,33);5-13,16-17,20H,4,14-15H2,1-3H3,(H2-,24,25,27,28,29,30);7-11,13H,6H2,1-5H3,(H,18,19);2-6,9H,7-8H2,1H3,(H,13,14);7-8H,6,11H2,1-5H3;1-4H;4*1H/t19-,20-,23-;16-,17-,20-;11-,13-;9-;7-,8-;;;;;/m00000...../s1
• InChIKey: LXLHSZZMQRLMDV-UAIAIBLQSA-N
• XLogP: 9.41
• TPSA: 395.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1997.31
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride?

The IUPAC name of tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride (CID 162214463) is tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride.

What is the SMILES notation for tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride?

The canonical SMILES for tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride is CC[C@H](C)[C@H](N)C(=O)OC(C)(C)C.CC[C@H](C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC[C@H](C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)OC(C)(C)C.CC[C@H](C)[C@H](NC(=O)c1ccncc1)C(=O)OC(C)(C)C.C[C@@H](Cc1ccccc1)NC(=O)OCCl.Cl.Cl.O=C(Cl)c1ccncc1.[Cl-].[I-].

What is the InChIKey of tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride?

The InChIKey is LXLHSZZMQRLMDV-UAIAIBLQSA-N. The full InChI is InChI=1S/C27H37N3O5.C23H29N3O5.C16H24N2O3.C11H14ClNO2.C10H21NO2.C6H4ClNO.3ClH.HI/c1-7-19(2)23(25(32)35-27(4,5)6)29-24(31)22-13-15-30(16-14-22)18-34-26(33)28-20(3)17-21-11-9-8-10-12-21;1-4-16(2)20(22(28)29)25-21(27)19-10-12-26(13-11-19)15-31-23(30)24-17(3)14-18-8-6-5-7-9-18;1-6-11(2)13(15(20)21-16(3,4)5)18-14(19)12-7-9-17-10-8-12;1-9(13-11(14)15-8-12)7-10-5-3-2-4-6-10;1-6-7(2)8(11)9(12)13-10(3,4)5;7-6(9)5-1-3-8-4-2-5;;;;/h8-16,19-20,23H,7,17-18H2,1-6H3,(H-,28,29,31,33);5-13,16-17,20H,4,14-15H2,1-3H3,(H2-,24,25,27,28,29,30);7-11,13H,6H2,1-5H3,(H,18,19);2-6,9H,7-8H2,1H3,(H,13,14);7-8H,6,11H2,1-5H3;1-4H;4*1H/t19-,20-,23-;16-,17-,20-;11-,13-;9-;7-,8-;;;;;/m00000...../s1.

What are the key properties of tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride?

tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride has a molecular weight of 1997.31 g/mol, XLogP of 9.41, 33 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride is sourced from PubChem (CID 162214463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).