3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid

C14H19NO6 — CID 161467763

IUPAC3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid
SMILESC#CC(=O)CCCCC(=O)N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H19NO6/c1-2-11(16)5-3-4-6-12(17)15(9-7-13(18)19)10-8-14(20)21/h1H,3-10H2,(H,18,19)(H,20,21)
InChIKeyWCQZXCZKBGLLAO-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.53
Rot. Bonds11

About 3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid

3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid (PubChem CID 161467763) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid
PubChem CID161467763
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid
SMILESC#CC(=O)CCCCC(=O)N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H19NO6/c1-2-11(16)5-3-4-6-12(17)15(9-7-13(18)19)10-8-14(20)21/h1H,3-10H2,(H,18,19)(H,20,21)
InChIKeyWCQZXCZKBGLLAO-UHFFFAOYSA-N
XLogP0.53
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
5-[bis(prop-2-ynyl)amino]-5-oxopentanoic acid
CID 20583727
3-[2-carboxyethyl-[2-[2-carboxyethyl(decanoyl)amino]ethyl]amino]propanoic acid
CID 19347829
6-[butanoyl(2-carboxyethyl)amino]hexanoic acid
CID 82323403
sodium;3-[dodecanoyl(2-hydroxyethyl)amino]propanoic acid;hydride
CID 174049778
12-hydroxydodec-1-yn-3-one
CID 100952274
3-[decanoyl(2-oxoundecyl)amino]propanoic acid
CID 139936744
3-[4-(diethylamino)butyl-pentanoylamino]propanoic acid
CID 82323531
12-(diethylamino)-12-oxododecanoic acid
CID 19794003
3-[[5-(diethylamino)-5-oxopentanoyl]-methylamino]propanoic acid
CID 119232796
3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid
CID 21328693
3-[2-methylpropyl(pentanoyl)amino]propanoic acid
CID 82323488

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid (CID 161467763) is 3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid is C#CC(=O)CCCCC(=O)N(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid?
The InChIKey is WCQZXCZKBGLLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-2-11(16)5-3-4-6-12(17)15(9-7-13(18)19)10-8-14(20)21/h1H,3-10H2,(H,18,19)(H,20,21).
What are the key properties of 3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid?
3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(6-oxooct-7-ynoyl)amino]propanoic acid is sourced from PubChem (CID 161467763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).