2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid

C16H29N5O4 — CID 12059671

IUPAC2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid
SMILESC/C(=N\CCN1CCNCCN(CC/N=C(\C)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C16H29N5O4/c1-13(15(22)23)18-5-9-20-7-3-17-4-8-21(12-11-20)10-6-19-14(2)16(24)25/h17H,3-12H2,1-2H3,(H,22,23)(H,24,25)/b18-13+,19-14+
InChIKeyQVXHGTDWWSBNAM-JIBZRZDWSA-N
MW355.44 g/mol
LogP-0.72
Rot. Bonds8

About 2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid

2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid (PubChem CID 12059671) has the molecular formula C16H29N5O4 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid.

Molecular Properties

Compound Name2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid
PubChem CID12059671
Molecular FormulaC16H29N5O4
Molecular Weight355.44 g/mol
Exact Mass355.22
IUPAC Name2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid
SMILESC/C(=N\CCN1CCNCCN(CC/N=C(\C)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C16H29N5O4/c1-13(15(22)23)18-5-9-20-7-3-17-4-8-21(12-11-20)10-6-19-14(2)16(24)25/h17H,3-12H2,1-2H3,(H,22,23)(H,24,25)/b18-13+,19-14+
InChIKeyQVXHGTDWWSBNAM-JIBZRZDWSA-N
XLogP-0.72
TPSA117.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-Aminoethyl-[2-(1-carboxyethylideneamino)ethyl]amino]ethylimino]propanoic acid
CID 57032577
2-[2-[4,7-Bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid
CID 12059667
2-[2-[2-[2-(2-Aminoethylamino)ethylamino]ethylamino]ethylimino]propanoic acid
CID 101181873
2-[2-[2-[2-(1-Carboxyethylideneamino)ethylamino]ethylamino]ethylimino]propanoic acid
CID 101558807

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid?
The IUPAC name of 2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid (CID 12059671) is 2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid.
What is the SMILES notation for 2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid?
The canonical SMILES for 2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid is C/C(=N\CCN1CCNCCN(CC/N=C(\C)C(=O)O)CC1)C(=O)O.
What is the InChIKey of 2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid?
The InChIKey is QVXHGTDWWSBNAM-JIBZRZDWSA-N. The full InChI is InChI=1S/C16H29N5O4/c1-13(15(22)23)18-5-9-20-7-3-17-4-8-21(12-11-20)10-6-19-14(2)16(24)25/h17H,3-12H2,1-2H3,(H,22,23)(H,24,25)/b18-13+,19-14+.
What are the key properties of 2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid?
2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid has a molecular weight of 355.44 g/mol, XLogP of -0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid is sourced from PubChem (CID 12059671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).