15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid

C23H38N2O4 — CID 90804342

IUPAC15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCN(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C23H38N2O4/c26-22(27)16-11-9-7-5-3-1-2-4-6-8-10-14-18-25(20-23(28)29)19-21-15-12-13-17-24-21/h12-13,15,17H,1-11,14,16,18-20H2,(H,26,27)(H,28,29)
InChIKeyIJWYPXVZNQXFKC-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.12
Rot. Bonds19

About 15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid

15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid (PubChem CID 90804342) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is 15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid.

Molecular Properties

Compound Name15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
PubChem CID90804342
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCN(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C23H38N2O4/c26-22(27)16-11-9-7-5-3-1-2-4-6-8-10-14-18-25(20-23(28)29)19-21-15-12-13-17-24-21/h12-13,15,17H,1-11,14,16,18-20H2,(H,26,27)(H,28,29)
InChIKeyIJWYPXVZNQXFKC-UHFFFAOYSA-N
XLogP5.12
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
2-amino-6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexanoic acid
CID 59550352
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
3-[[2-(diethylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82327071
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552
2-[bis[2-[carboxymethyl-[2-[2-[carboxymethyl(pyridin-2-ylmethyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101405847
2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
CID 101459519
5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
CID 141092997
6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 88967698
2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301

Frequently Asked Questions

What is the IUPAC name of 15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid?
The IUPAC name of 15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid (CID 90804342) is 15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid.
What is the SMILES notation for 15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid?
The canonical SMILES for 15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid is O=C(O)CCCCCCCCCCCCCCN(CC(=O)O)Cc1ccccn1.
What is the InChIKey of 15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid?
The InChIKey is IJWYPXVZNQXFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4/c26-22(27)16-11-9-7-5-3-1-2-4-6-8-10-14-18-25(20-23(28)29)19-21-15-12-13-17-24-21/h12-13,15,17H,1-11,14,16,18-20H2,(H,26,27)(H,28,29).
What are the key properties of 15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid?
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid has a molecular weight of 406.57 g/mol, XLogP of 5.12, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid is sourced from PubChem (CID 90804342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).