propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate

C17H31N3O8 — CID 170221775

IUPACpropan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)OC(=O)CN(CCOC(=O)CN)CCOC(=O)CN
InChIInChI=1S/C17H31N3O8/c1-12(2)27-16(24)17(3,4)28-15(23)11-20(5-7-25-13(21)9-18)6-8-26-14(22)10-19/h12H,5-11,18-19H2,1-4H3
InChIKeyMBZQYLMEWPOXMB-UHFFFAOYSA-N
MW405.45 g/mol
LogP-1.43
Rot. Bonds13

About propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate

propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate (PubChem CID 170221775) has the molecular formula C17H31N3O8 and a molecular weight of 405.45 g/mol. Its IUPAC name is propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate
PubChem CID170221775
Molecular FormulaC17H31N3O8
Molecular Weight405.45 g/mol
Exact Mass405.21
IUPAC Namepropan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)OC(=O)CN(CCOC(=O)CN)CCOC(=O)CN
InChIInChI=1S/C17H31N3O8/c1-12(2)27-16(24)17(3,4)28-15(23)11-20(5-7-25-13(21)9-18)6-8-26-14(22)10-19/h12H,5-11,18-19H2,1-4H3
InChIKeyMBZQYLMEWPOXMB-UHFFFAOYSA-N
XLogP-1.43
TPSA160.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate (CID 170221775) is propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate is CC(C)OC(=O)C(C)(C)OC(=O)CN(CCOC(=O)CN)CCOC(=O)CN.
What is the InChIKey of propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate?
The InChIKey is MBZQYLMEWPOXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O8/c1-12(2)27-16(24)17(3,4)28-15(23)11-20(5-7-25-13(21)9-18)6-8-26-14(22)10-19/h12H,5-11,18-19H2,1-4H3.
What are the key properties of propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate?
propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate has a molecular weight of 405.45 g/mol, XLogP of -1.43, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[bis[2-(2-aminoacetyl)oxyethyl]amino]acetyl]oxy-2-methylpropanoate is sourced from PubChem (CID 170221775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).