(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid

C11H21N3O5 — CID 7010502

IUPAC(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid
SMILESNCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1
InChIKeyUGTZHPSKYRIGRJ-YUMQZZPRSA-N
MW275.30 g/mol
LogP-1.12
Rot. Bonds10

About (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid (PubChem CID 7010502) has the molecular formula C11H21N3O5 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid
PubChem CID7010502
Molecular FormulaC11H21N3O5
Molecular Weight275.30 g/mol
Exact Mass275.15
IUPAC Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid
SMILESNCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1
InChIKeyUGTZHPSKYRIGRJ-YUMQZZPRSA-N
XLogP-1.12
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid (CID 7010502) is (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid is NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid?
The InChIKey is UGTZHPSKYRIGRJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid has a molecular weight of 275.30 g/mol, XLogP of -1.12, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 7010502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).