(2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid

C10H21N3O3 — CID 20849140

IUPAC(2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCCN)C(=O)O
InChIInChI=1S/C10H21N3O3/c11-6-2-1-4-8(10(15)16)13-9(14)5-3-7-12/h8H,1-7,11-12H2,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyOCBQYJFUZHJRIU-QMMMGPOBSA-N
MW231.30 g/mol
LogP-0.58
Rot. Bonds9

About (2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid

(2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid (PubChem CID 20849140) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid
PubChem CID20849140
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name(2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCCN)C(=O)O
InChIInChI=1S/C10H21N3O3/c11-6-2-1-4-8(10(15)16)13-9(14)5-3-7-12/h8H,1-7,11-12H2,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyOCBQYJFUZHJRIU-QMMMGPOBSA-N
XLogP-0.58
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.58
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 (2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid (CID 20849140) is (2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid is NCCCC[C@H](NC(=O)CCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid?
The InChIKey is OCBQYJFUZHJRIU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N3O3/c11-6-2-1-4-8(10(15)16)13-9(14)5-3-7-12/h8H,1-7,11-12H2,(H,13,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid?
(2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid has a molecular weight of 231.30 g/mol, XLogP of -0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid is sourced from PubChem (CID 20849140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).