[5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate

C16H31N3O6 — CID 163562113

IUPAC[5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate
SMILESCCC(=O)OCC(CCCN)(COC(=O)CCN)COC(=O)CCN
InChIInChI=1S/C16H31N3O6/c1-2-13(20)23-10-16(6-3-7-17,11-24-14(21)4-8-18)12-25-15(22)5-9-19/h2-12,17-19H2,1H3
InChIKeyFSCJVMNLGZAKQC-UHFFFAOYSA-N
MW361.44 g/mol
LogP-0.55
Rot. Bonds14

About [5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate

[5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate (PubChem CID 163562113) has the molecular formula C16H31N3O6 and a molecular weight of 361.44 g/mol. Its IUPAC name is [5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate.

Molecular Properties

Compound Name[5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate
PubChem CID163562113
Molecular FormulaC16H31N3O6
Molecular Weight361.44 g/mol
Exact Mass361.22
IUPAC Name[5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate
SMILESCCC(=O)OCC(CCCN)(COC(=O)CCN)COC(=O)CCN
InChIInChI=1S/C16H31N3O6/c1-2-13(20)23-10-16(6-3-7-17,11-24-14(21)4-8-18)12-25-15(22)5-9-19/h2-12,17-19H2,1H3
InChIKeyFSCJVMNLGZAKQC-UHFFFAOYSA-N
XLogP-0.55
TPSA156.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate?
The IUPAC name of [5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate (CID 163562113) is [5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate.
What is the SMILES notation for [5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate?
The canonical SMILES for [5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate is CCC(=O)OCC(CCCN)(COC(=O)CCN)COC(=O)CCN.
What is the InChIKey of [5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate?
The InChIKey is FSCJVMNLGZAKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O6/c1-2-13(20)23-10-16(6-3-7-17,11-24-14(21)4-8-18)12-25-15(22)5-9-19/h2-12,17-19H2,1H3.
What are the key properties of [5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate?
[5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate has a molecular weight of 361.44 g/mol, XLogP of -0.55, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate is sourced from PubChem (CID 163562113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).