tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate

C21H40N4O8 — CID 162162419

About tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate

tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate (PubChem CID 162162419) has the molecular formula C21H40N4O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
• PubChem CID: 162162419
• Molecular Formula: C21H40N4O8
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.28
• IUPAC Name: tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H](N)CC(N)=O
• InChI: InChI=1S/C13H24N2O5.C8H16N2O3/c1-12(2,3)19-10(17)8(7-9(14)16)15-11(18)20-13(4,5)6;1-8(2,3)13-7(12)5(9)4-6(10)11/h8H,7H2,1-6H3,(H2,14,16)(H,15,18);5H,4,9H2,1-3H3,(H2,10,11)/t8-;5-/m00/s1
• InChIKey: ZMQYECJNWZHBOS-JUUVMNCLSA-N
• XLogP: 0.63
• TPSA: 203.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate?

The IUPAC name of tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate (CID 162162419) is tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate.

What is the SMILES notation for tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate?

The canonical SMILES for tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@@H](N)CC(N)=O.

What is the InChIKey of tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate?

The InChIKey is ZMQYECJNWZHBOS-JUUVMNCLSA-N. The full InChI is InChI=1S/C13H24N2O5.C8H16N2O3/c1-12(2,3)19-10(17)8(7-9(14)16)15-11(18)20-13(4,5)6;1-8(2,3)13-7(12)5(9)4-6(10)11/h8H,7H2,1-6H3,(H2,14,16)(H,15,18);5H,4,9H2,1-3H3,(H2,10,11)/t8-;5-/m00/s1.

What are the key properties of tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate?

tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate has a molecular weight of 476.57 g/mol, XLogP of 0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate is sourced from PubChem (CID 162162419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).