(2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid

C8H17N3O4 — CID 22809949

IUPAC(2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid
SMILESNC(CCC[C@H](N)C(=O)O)NCC(=O)O
InChIInChI=1S/C8H17N3O4/c9-5(8(14)15)2-1-3-6(10)11-4-7(12)13/h5-6,11H,1-4,9-10H2,(H,12,13)(H,14,15)/t5-,6?/m0/s1
InChIKeyBOTGRBGUQSOBEO-ZBHICJROSA-N
MW219.24 g/mol
LogP-1.47
Rot. Bonds8

About (2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid

(2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid (PubChem CID 22809949) has the molecular formula C8H17N3O4 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid
PubChem CID22809949
Molecular FormulaC8H17N3O4
Molecular Weight219.24 g/mol
Exact Mass219.12
IUPAC Name(2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid
SMILESNC(CCC[C@H](N)C(=O)O)NCC(=O)O
InChIInChI=1S/C8H17N3O4/c9-5(8(14)15)2-1-3-6(10)11-4-7(12)13/h5-6,11H,1-4,9-10H2,(H,12,13)(H,14,15)/t5-,6?/m0/s1
InChIKeyBOTGRBGUQSOBEO-ZBHICJROSA-N
XLogP-1.47
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid?
The IUPAC name of (2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid (CID 22809949) is (2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid?
The canonical SMILES for (2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid is NC(CCC[C@H](N)C(=O)O)NCC(=O)O.
What is the InChIKey of (2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid?
The InChIKey is BOTGRBGUQSOBEO-ZBHICJROSA-N. The full InChI is InChI=1S/C8H17N3O4/c9-5(8(14)15)2-1-3-6(10)11-4-7(12)13/h5-6,11H,1-4,9-10H2,(H,12,13)(H,14,15)/t5-,6?/m0/s1.
What are the key properties of (2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid?
(2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid has a molecular weight of 219.24 g/mol, XLogP of -1.47, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-6-(carboxymethylamino)hexanoic acid is sourced from PubChem (CID 22809949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).