(2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid

C17H36N2O4 — CID 162157339

IUPAC(2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCC(CC)CN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C14H30N2O2.C3H6O2/c1-3-5-8-12(4-2)11-16-13(14(17)18)9-6-7-10-15;1-2-3(4)5/h12-13,16H,3-11,15H2,1-2H3,(H,17,18);2H2,1H3,(H,4,5)/t12?,13-;/m0./s1
InChIKeyZLZUNFOGGSKVFO-ZEDZUCNESA-N
MW332.49 g/mol
LogP2.86
Rot. Bonds13

About (2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid

(2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid (PubChem CID 162157339) has the molecular formula C17H36N2O4 and a molecular weight of 332.49 g/mol. Its IUPAC name is (2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid
PubChem CID162157339
Molecular FormulaC17H36N2O4
Molecular Weight332.49 g/mol
Exact Mass332.27
IUPAC Name(2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCC(CC)CN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C14H30N2O2.C3H6O2/c1-3-5-8-12(4-2)11-16-13(14(17)18)9-6-7-10-15;1-2-3(4)5/h12-13,16H,3-11,15H2,1-2H3,(H,17,18);2H2,1H3,(H,4,5)/t12?,13-;/m0./s1
InChIKeyZLZUNFOGGSKVFO-ZEDZUCNESA-N
XLogP2.86
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.86
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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Related Compounds

(2S)-2-(2-ethylhexylamino)pentanedioic acid
CID 87572097
(2S)-6-amino-2-(hydroxyamino)hexanoic acid;propanoic acid
CID 118384370
6-amino-2-(pentylamino)hexanoic acid;azane
CID 174768521
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
acetic acid;(2S)-6-amino-2-(ethylamino)hexanoic acid
CID 162326558
(2S)-2-(2-ethylhexylamino)-3-phenylpropanoic acid
CID 68969533
3-(2-ethylhexylamino)-2-methylbutanoic acid
CID 107816704
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid?
The IUPAC name of (2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid (CID 162157339) is (2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid?
The canonical SMILES for (2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid is CCC(=O)O.CCCCC(CC)CN[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid?
The InChIKey is ZLZUNFOGGSKVFO-ZEDZUCNESA-N. The full InChI is InChI=1S/C14H30N2O2.C3H6O2/c1-3-5-8-12(4-2)11-16-13(14(17)18)9-6-7-10-15;1-2-3(4)5/h12-13,16H,3-11,15H2,1-2H3,(H,17,18);2H2,1H3,(H,4,5)/t12?,13-;/m0./s1.
What are the key properties of (2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid?
(2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid has a molecular weight of 332.49 g/mol, XLogP of 2.86, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid is sourced from PubChem (CID 162157339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).