(2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid

C9H18N2O4 — CID 21126042

IUPAC(2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid
SMILESCC(N[C@@H](CCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1
InChIKeyZZYYVZYAZCMNPG-MLWJPKLSSA-N
MW218.25 g/mol
LogP-0.37
Rot. Bonds8

About (2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid

(2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid (PubChem CID 21126042) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid
PubChem CID21126042
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid
SMILESCC(N[C@@H](CCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1
InChIKeyZZYYVZYAZCMNPG-MLWJPKLSSA-N
XLogP-0.37
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
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 (2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid (CID 21126042) is (2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid is CC(N[C@@H](CCCCN)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid?
The InChIKey is ZZYYVZYAZCMNPG-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1.
What are the key properties of (2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid?
(2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.37, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(1-carboxyethylamino)hexanoic acid is sourced from PubChem (CID 21126042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).