(2R)-2-(4-aminobutylamino)pentanedioic acid

C9H18N2O4 — CID 91494011

IUPAC(2R)-2-(4-aminobutylamino)pentanedioic acid
SMILESNCCCCN[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H18N2O4/c10-5-1-2-6-11-7(9(14)15)3-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)/t7-/m1/s1
InChIKeyHQHCPQNJWUYZEB-SSDOTTSWSA-N
MW218.25 g/mol
LogP-0.37
Rot. Bonds9

About (2R)-2-(4-aminobutylamino)pentanedioic acid

(2R)-2-(4-aminobutylamino)pentanedioic acid (PubChem CID 91494011) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2R)-2-(4-aminobutylamino)pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-(4-aminobutylamino)pentanedioic acid
PubChem CID91494011
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2R)-2-(4-aminobutylamino)pentanedioic acid
SMILESNCCCCN[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H18N2O4/c10-5-1-2-6-11-7(9(14)15)3-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)/t7-/m1/s1
InChIKeyHQHCPQNJWUYZEB-SSDOTTSWSA-N
XLogP-0.37
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.37
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aminobutylamino)pentanedioic acid?
The IUPAC name of (2R)-2-(4-aminobutylamino)pentanedioic acid (CID 91494011) is (2R)-2-(4-aminobutylamino)pentanedioic acid.
What is the SMILES notation for (2R)-2-(4-aminobutylamino)pentanedioic acid?
The canonical SMILES for (2R)-2-(4-aminobutylamino)pentanedioic acid is NCCCCN[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(4-aminobutylamino)pentanedioic acid?
The InChIKey is HQHCPQNJWUYZEB-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18N2O4/c10-5-1-2-6-11-7(9(14)15)3-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)/t7-/m1/s1.
What are the key properties of (2R)-2-(4-aminobutylamino)pentanedioic acid?
(2R)-2-(4-aminobutylamino)pentanedioic acid has a molecular weight of 218.25 g/mol, XLogP of -0.37, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-aminobutylamino)pentanedioic acid is sourced from PubChem (CID 91494011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).