tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal

C50H84N4O11 — CID 158243237

About tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal

tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal (PubChem CID 158243237) has the molecular formula C50H84N4O11 and a molecular weight of 917.24 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
• PubChem CID: 158243237
• Molecular Formula: C50H84N4O11
• Molecular Weight: 917.24 g/mol
• Exact Mass: 916.61
• IUPAC Name: tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN.CCC(C=O)CCC1(C)OCCO1.CCC(CCC1(C)OCCO1)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H42N2O5.C15H24N2O3.C10H18O3/c1-6-19(12-13-25(5)30-14-15-31-25)17-26-18-22(28)21(16-20-10-8-7-9-11-20)27-23(29)32-24(2,3)4;1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11;1-3-9(8-11)4-5-10(2)12-6-7-13-10/h7-11,19,21-22,26,28H,6,12-18H2,1-5H3,(H,27,29);4-8,12-13,18H,9-10,16H2,1-3H3,(H,17,19);8-9H,3-7H2,1-2H3/t19?,21-,22+;12-,13+;/m00./s1
• InChIKey: GFUQTUALIRLOFT-UUFOOTDZSA-N
• XLogP: 6.84
• TPSA: 209.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	917.24
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?

The IUPAC name of tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal (CID 158243237) is tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal.

What is the SMILES notation for tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?

The canonical SMILES for tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN.CCC(C=O)CCC1(C)OCCO1.CCC(CCC1(C)OCCO1)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?

The InChIKey is GFUQTUALIRLOFT-UUFOOTDZSA-N. The full InChI is InChI=1S/C25H42N2O5.C15H24N2O3.C10H18O3/c1-6-19(12-13-25(5)30-14-15-31-25)17-26-18-22(28)21(16-20-10-8-7-9-11-20)27-23(29)32-24(2,3)4;1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11;1-3-9(8-11)4-5-10(2)12-6-7-13-10/h7-11,19,21-22,26,28H,6,12-18H2,1-5H3,(H,27,29);4-8,12-13,18H,9-10,16H2,1-3H3,(H,17,19);8-9H,3-7H2,1-2H3/t19?,21-,22+;12-,13+;/m00./s1.

What are the key properties of tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?

tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal has a molecular weight of 917.24 g/mol, XLogP of 6.84, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal is sourced from PubChem (CID 158243237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).