2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid

C15H30N2O4 — CID 57198950

IUPAC2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid
SMILESCCCCCCCCC(N)(CCN)CC(C(=O)O)C(=O)O
InChIInChI=1S/C15H30N2O4/c1-2-3-4-5-6-7-8-15(17,9-10-16)11-12(13(18)19)14(20)21/h12H,2-11,16-17H2,1H3,(H,18,19)(H,20,21)
InChIKeyKHXWMMMCBLRALX-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.96
Rot. Bonds13

About 2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid

2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid (PubChem CID 57198950) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid
PubChem CID57198950
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Name2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid
SMILESCCCCCCCCC(N)(CCN)CC(C(=O)O)C(=O)O
InChIInChI=1S/C15H30N2O4/c1-2-3-4-5-6-7-8-15(17,9-10-16)11-12(13(18)19)14(20)21/h12H,2-11,16-17H2,1H3,(H,18,19)(H,20,21)
InChIKeyKHXWMMMCBLRALX-UHFFFAOYSA-N
XLogP1.96
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid?
The IUPAC name of 2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid (CID 57198950) is 2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid.
What is the SMILES notation for 2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid?
The canonical SMILES for 2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid is CCCCCCCCC(N)(CCN)CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid?
The InChIKey is KHXWMMMCBLRALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-2-3-4-5-6-7-8-15(17,9-10-16)11-12(13(18)19)14(20)21/h12H,2-11,16-17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid?
2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid has a molecular weight of 302.42 g/mol, XLogP of 1.96, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(2-aminoethyl)decyl]propanedioic acid is sourced from PubChem (CID 57198950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).