3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid

C18H41N7O4 — CID 88924082

IUPAC3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
SMILESO=C(O)CCNCCNCCNCCNCCNCCNCCNCCC(=O)O
InChIInChI=1S/C18H41N7O4/c26-17(27)1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18(28)29/h19-25H,1-16H2,(H,26,27)(H,28,29)
InChIKeyANTRCUVOBUAONV-UHFFFAOYSA-N
MW419.57 g/mol
LogP-2.94
Rot. Bonds24

About 3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid

3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid (PubChem CID 88924082) has the molecular formula C18H41N7O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
PubChem CID88924082
Molecular FormulaC18H41N7O4
Molecular Weight419.57 g/mol
Exact Mass419.32
IUPAC Name3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
SMILESO=C(O)CCNCCNCCNCCNCCNCCNCCNCCC(=O)O
InChIInChI=1S/C18H41N7O4/c26-17(27)1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18(28)29/h19-25H,1-16H2,(H,26,27)(H,28,29)
InChIKeyANTRCUVOBUAONV-UHFFFAOYSA-N
XLogP-2.94
TPSA158.81 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 5-2.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid with MolForge

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Related Compounds

3-(2-iodoethylamino)propanoic acid
CID 121405538
CID 172719967
CID 172719967
ethane;3-(propylamino)propanoic acid
CID 145416081
3-(carboxymethylamino)propanoic acid;ethane
CID 143762125
3-[2-(nonylamino)ethylamino]propanoic acid
CID 102117285
3-(3-chloropropylamino)propanoic acid
CID 142626490
4-(3-carboxypropylamino)butanoic acid
CID 4072500
3-(pentylamino)propanoic acid
CID 28830294
11-[2-[2-[2-[2-(5-carboxypentylamino)ethylamino]ethylamino]ethylamino]ethylamino]undecanoic acid
CID 18956800
3-(ethylamino)propanoic acid;hydrochloride
CID 86759576
4-[2-[11-[2-(3-carboxypropylamino)ethylamino]undecylamino]ethylamino]butanoic acid
CID 87391029
(Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid
CID 163282832

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid (CID 88924082) is 3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid is O=C(O)CCNCCNCCNCCNCCNCCNCCNCCC(=O)O.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid?
The InChIKey is ANTRCUVOBUAONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H41N7O4/c26-17(27)1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18(28)29/h19-25H,1-16H2,(H,26,27)(H,28,29).
What are the key properties of 3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid?
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid has a molecular weight of 419.57 g/mol, XLogP of -2.94, 24 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid is sourced from PubChem (CID 88924082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).