2-[2-(1-carboxynonylamino)ethylamino]decanoic acid

C22H44N2O4 — CID 86120299

IUPAC2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
SMILESCCCCCCCCC(NCCNC(CCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C22H44N2O4/c1-3-5-7-9-11-13-15-19(21(25)26)23-17-18-24-20(22(27)28)16-14-12-10-8-6-4-2/h19-20,23-24H,3-18H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyRXSZTCLIEINZCM-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.57
Rot. Bonds21

About 2-[2-(1-carboxynonylamino)ethylamino]decanoic acid

2-[2-(1-carboxynonylamino)ethylamino]decanoic acid (PubChem CID 86120299) has the molecular formula C22H44N2O4 and a molecular weight of 400.60 g/mol. Its IUPAC name is 2-[2-(1-carboxynonylamino)ethylamino]decanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
PubChem CID86120299
Molecular FormulaC22H44N2O4
Molecular Weight400.60 g/mol
Exact Mass400.33
IUPAC Name2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
SMILESCCCCCCCCC(NCCNC(CCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C22H44N2O4/c1-3-5-7-9-11-13-15-19(21(25)26)23-17-18-24-20(22(27)28)16-14-12-10-8-6-4-2/h19-20,23-24H,3-18H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyRXSZTCLIEINZCM-UHFFFAOYSA-N
XLogP4.57
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(propylamino)tetradecanoic acid
CID 54527307
2-(pentylamino)octanoic acid
CID 129188286
2-(dodecylamino)hexanoic acid
CID 139637216
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
2-(6-methylheptylamino)hexanoic acid
CID 150739984
6-amino-2-(pentylamino)hexanoic acid;azane
CID 174768521
2-(2-azidoethylamino)octanoic acid
CID 66190006
2-(3-hydroxyoctylamino)nonanedioic acid
CID 88722519
(2R)-2-[(2-chloroacetyl)amino]dodecanoic acid
CID 10541619
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxynonylamino)ethylamino]decanoic acid?
The IUPAC name of 2-[2-(1-carboxynonylamino)ethylamino]decanoic acid (CID 86120299) is 2-[2-(1-carboxynonylamino)ethylamino]decanoic acid.
What is the SMILES notation for 2-[2-(1-carboxynonylamino)ethylamino]decanoic acid?
The canonical SMILES for 2-[2-(1-carboxynonylamino)ethylamino]decanoic acid is CCCCCCCCC(NCCNC(CCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(1-carboxynonylamino)ethylamino]decanoic acid?
The InChIKey is RXSZTCLIEINZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O4/c1-3-5-7-9-11-13-15-19(21(25)26)23-17-18-24-20(22(27)28)16-14-12-10-8-6-4-2/h19-20,23-24H,3-18H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[2-(1-carboxynonylamino)ethylamino]decanoic acid?
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid has a molecular weight of 400.60 g/mol, XLogP of 4.57, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxynonylamino)ethylamino]decanoic acid is sourced from PubChem (CID 86120299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).