(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid

C11H21N3O2 — CID 57030556

IUPAC(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid
SMILESC=CC/C(N)=N\CCC(C)C[C@H](N)C(=O)O
InChIInChI=1S/C11H21N3O2/c1-3-4-10(13)14-6-5-8(2)7-9(12)11(15)16/h3,8-9H,1,4-7,12H2,2H3,(H2,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyHDNHBHJERPCEBY-GKAPJAKFSA-N
MW227.31 g/mol
LogP0.75
Rot. Bonds8

About (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid

(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid (PubChem CID 57030556) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid
PubChem CID57030556
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid
SMILESC=CC/C(N)=N\CCC(C)C[C@H](N)C(=O)O
InChIInChI=1S/C11H21N3O2/c1-3-4-10(13)14-6-5-8(2)7-9(12)11(15)16/h3,8-9H,1,4-7,12H2,2H3,(H2,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyHDNHBHJERPCEBY-GKAPJAKFSA-N
XLogP0.75
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid (CID 57030556) is (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid is C=CC/C(N)=N\CCC(C)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid?
The InChIKey is HDNHBHJERPCEBY-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-3-4-10(13)14-6-5-8(2)7-9(12)11(15)16/h3,8-9H,1,4-7,12H2,2H3,(H2,13,14)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid?
(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid has a molecular weight of 227.31 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid is sourced from PubChem (CID 57030556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).