3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate

C18H35N3O8 — CID 175882329

IUPAC3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate
SMILESCCOC(=O)NCCOCCOCCOCCC(=O)NCCC(=O)OCCCN
InChIInChI=1S/C18H35N3O8/c1-2-28-18(24)21-8-11-26-13-15-27-14-12-25-10-5-16(22)20-7-4-17(23)29-9-3-6-19/h2-15,19H2,1H3,(H,20,22)(H,21,24)
InChIKeyAITNSOQFSAMYSR-UHFFFAOYSA-N
MW421.49 g/mol
LogP-0.43
Rot. Bonds19

About 3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate

3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate (PubChem CID 175882329) has the molecular formula C18H35N3O8 and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate.

Molecular Properties

Compound Name3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate
PubChem CID175882329
Molecular FormulaC18H35N3O8
Molecular Weight421.49 g/mol
Exact Mass421.24
IUPAC Name3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate
SMILESCCOC(=O)NCCOCCOCCOCCC(=O)NCCC(=O)OCCCN
InChIInChI=1S/C18H35N3O8/c1-2-28-18(24)21-8-11-26-13-15-27-14-12-25-10-5-16(22)20-7-4-17(23)29-9-3-6-19/h2-15,19H2,1H3,(H,20,22)(H,21,24)
InChIKeyAITNSOQFSAMYSR-UHFFFAOYSA-N
XLogP-0.43
TPSA147.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[3-(2-aminoethoxy)propanoylamino]ethoxy]ethyl]butanamide
CID 168852472
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethoxypropanamide
CID 140926568
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-butylpropanamide
CID 171850519
3-[2-(2-aminoethoxy)ethoxy]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
CID 145049533
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-propylpropanamide
CID 176761961
ethyl 3-[[2-(2-aminoethoxy)acetyl]amino]propanoate
CID 79478891
6-amino-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 178049768
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335
4-amino-N-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 145188206
ethyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoate
CID 10924821
3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-ethylpropanamide;ethanamine
CID 158863461
3-(3-aminopropoxy)-N-ethylpropanamide
CID 62344045

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate?
The IUPAC name of 3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate (CID 175882329) is 3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate.
What is the SMILES notation for 3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate?
The canonical SMILES for 3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate is CCOC(=O)NCCOCCOCCOCCC(=O)NCCC(=O)OCCCN.
What is the InChIKey of 3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate?
The InChIKey is AITNSOQFSAMYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O8/c1-2-28-18(24)21-8-11-26-13-15-27-14-12-25-10-5-16(22)20-7-4-17(23)29-9-3-6-19/h2-15,19H2,1H3,(H,20,22)(H,21,24).
What are the key properties of 3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate?
3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate has a molecular weight of 421.49 g/mol, XLogP of -0.43, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate is sourced from PubChem (CID 175882329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).