ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate

C28H53N3O8 — CID 171651010

About ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate

ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate (PubChem CID 171651010) has the molecular formula C28H53N3O8 and a molecular weight of 559.75 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate
• PubChem CID: 171651010
• Molecular Formula: C28H53N3O8
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.38
• IUPAC Name: ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate
• SMILES: CC(C)(C)OC(=O)CNCCN(CCNCC(=O)OC(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H53N3O8/c1-25(2,3)36-21(32)17-20(24(35)39-28(10,11)12)31(15-13-29-18-22(33)37-26(4,5)6)16-14-30-19-23(34)38-27(7,8)9/h20,29-30H,13-19H2,1-12H3/t20-/m0/s1
• InChIKey: KIIRGCUDRLVMBF-FQEVSTJZSA-N
• XLogP: 2.59
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate?

The IUPAC name of ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate (CID 171651010) is ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate is CC(C)(C)OC(=O)CNCCN(CCNCC(=O)OC(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate?

The InChIKey is KIIRGCUDRLVMBF-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H53N3O8/c1-25(2,3)36-21(32)17-20(24(35)39-28(10,11)12)31(15-13-29-18-22(33)37-26(4,5)6)16-14-30-19-23(34)38-27(7,8)9/h20,29-30H,13-19H2,1-12H3/t20-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate?

ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate has a molecular weight of 559.75 g/mol, XLogP of 2.59, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate is sourced from PubChem (CID 171651010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).