5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate

C16H28N2O6 — CID 155064950

IUPAC5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate
SMILESCC(=O)NCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H28N2O6/c1-10(2)23-15(22)12(18-13(20)9-17-11(3)19)7-8-14(21)24-16(4,5)6/h10,12H,7-9H2,1-6H3,(H,17,19)(H,18,20)
InChIKeyDJDFTAGFKANMAW-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.68
Rot. Bonds8

About 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate

5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate (PubChem CID 155064950) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate
PubChem CID155064950
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate
SMILESCC(=O)NCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H28N2O6/c1-10(2)23-15(22)12(18-13(20)9-17-11(3)19)7-8-14(21)24-16(4,5)6/h10,12H,7-9H2,1-6H3,(H,17,19)(H,18,20)
InChIKeyDJDFTAGFKANMAW-UHFFFAOYSA-N
XLogP0.68
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate (CID 155064950) is 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate is CC(=O)NCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate?
The InChIKey is DJDFTAGFKANMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-10(2)23-15(22)12(18-13(20)9-17-11(3)19)7-8-14(21)24-16(4,5)6/h10,12H,7-9H2,1-6H3,(H,17,19)(H,18,20).
What are the key properties of 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate?
5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate has a molecular weight of 344.41 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate is sourced from PubChem (CID 155064950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).