(2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid

C12H22N2O5 — CID 57272066

IUPAC(2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid
SMILESCCOC(=O)[C@@](CCCCN)(NC(=O)CC)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-9(15)14-12(10(16)17,7-5-6-8-13)11(18)19-4-2/h3-8,13H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyONZIOTUBLXPDJP-LBPRGKRZSA-N
MW274.32 g/mol
LogP0.03
Rot. Bonds9

About (2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid

(2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid (PubChem CID 57272066) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid
PubChem CID57272066
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid
SMILESCCOC(=O)[C@@](CCCCN)(NC(=O)CC)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-9(15)14-12(10(16)17,7-5-6-8-13)11(18)19-4-2/h3-8,13H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyONZIOTUBLXPDJP-LBPRGKRZSA-N
XLogP0.03
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid (CID 57272066) is (2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid is CCOC(=O)[C@@](CCCCN)(NC(=O)CC)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid?
The InChIKey is ONZIOTUBLXPDJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-3-9(15)14-12(10(16)17,7-5-6-8-13)11(18)19-4-2/h3-8,13H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid?
(2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-ethoxycarbonyl-2-(propanoylamino)hexanoic acid is sourced from PubChem (CID 57272066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).