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

C12H23N3O2 — CID 56994577

IUPAC(2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid
SMILESCC=CC/C(N)=N\CCCC(C)[C@H](N)C(=O)O
InChIInChI=1S/C12H23N3O2/c1-3-4-7-10(13)15-8-5-6-9(2)11(14)12(16)17/h3-4,9,11H,5-8,14H2,1-2H3,(H2,13,15)(H,16,17)/t9?,11-/m0/s1
InChIKeyVTCHEROOXKACNQ-UMJHXOGRSA-N
MW241.33 g/mol
LogP1.14
Rot. Bonds8

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

(2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid (PubChem CID 56994577) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid
PubChem CID56994577
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid
SMILESCC=CC/C(N)=N\CCCC(C)[C@H](N)C(=O)O
InChIInChI=1S/C12H23N3O2/c1-3-4-7-10(13)15-8-5-6-9(2)11(14)12(16)17/h3-4,9,11H,5-8,14H2,1-2H3,(H2,13,15)(H,16,17)/t9?,11-/m0/s1
InChIKeyVTCHEROOXKACNQ-UMJHXOGRSA-N
XLogP1.14
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-aminopent-3-enylideneamino)-3-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid (CID 56994577) is (2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid is CC=CC/C(N)=N\CCCC(C)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid?
The InChIKey is VTCHEROOXKACNQ-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-3-4-7-10(13)15-8-5-6-9(2)11(14)12(16)17/h3-4,9,11H,5-8,14H2,1-2H3,(H2,13,15)(H,16,17)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid?
(2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.14, 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-aminopent-3-enylideneamino)-3-methylhexanoic acid is sourced from PubChem (CID 56994577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).