(2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid

C11H22N2O4 — CID 121395511

IUPAC(2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid
SMILESCCOC(=O)CCN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-2-17-10(14)6-8-13-9(11(15)16)5-3-4-7-12/h9,13H,2-8,12H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyRELYSIWOESDOLD-VIFPVBQESA-N
MW246.31 g/mol
LogP0.11
Rot. Bonds10

About (2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid

(2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid (PubChem CID 121395511) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid
PubChem CID121395511
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid
SMILESCCOC(=O)CCN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-2-17-10(14)6-8-13-9(11(15)16)5-3-4-7-12/h9,13H,2-8,12H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyRELYSIWOESDOLD-VIFPVBQESA-N
XLogP0.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid
CID 103252920
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
6-amino-2-(pentylamino)hexanoic acid;azane
CID 174768521
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
2-[(3-methoxy-3-oxopropyl)amino]hexanoic acid
CID 103240369
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
(2S)-6-amino-2-(3,3-dihydroxypropylamino)hexanoic acid
CID 87855201
acetic acid;(2S)-6-amino-2-(ethylamino)hexanoic acid
CID 162326558
2-(6-aminohexylamino)decanedioic acid
CID 140815288
5-amino-2-(6-aminohexylamino)pentanoic acid;trihydrochloride
CID 174056033
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid (CID 121395511) is (2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid is CCOC(=O)CCN[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid?
The InChIKey is RELYSIWOESDOLD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O4/c1-2-17-10(14)6-8-13-9(11(15)16)5-3-4-7-12/h9,13H,2-8,12H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid?
(2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid is sourced from PubChem (CID 121395511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).