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

C12H23N3O2 — CID 57099750

IUPAC(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid
SMILESC=CC/C(N)=N\CCCC[C@@](N)(CC)C(=O)O
InChIInChI=1S/C12H23N3O2/c1-3-7-10(13)15-9-6-5-8-12(14,4-2)11(16)17/h3H,1,4-9,14H2,2H3,(H2,13,15)(H,16,17)/t12-/m0/s1
InChIKeyPWHMJQGBSLKMFS-LBPRGKRZSA-N
MW241.33 g/mol
LogP1.28
Rot. Bonds9

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

(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid (PubChem CID 57099750) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid
PubChem CID57099750
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid
SMILESC=CC/C(N)=N\CCCC[C@@](N)(CC)C(=O)O
InChIInChI=1S/C12H23N3O2/c1-3-7-10(13)15-9-6-5-8-12(14,4-2)11(16)17/h3H,1,4-9,14H2,2H3,(H2,13,15)(H,16,17)/t12-/m0/s1
InChIKeyPWHMJQGBSLKMFS-LBPRGKRZSA-N
XLogP1.28
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.28
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'}

Analyze (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z,2S)-2-amino-7-(1-aminoethylideneamino)-2-ethylhept-5-enoic acid
CID 9834494
(Z,2S)-2-amino-7-(1-aminoethylideneamino)-2,5-dimethylhept-5-enoic acid
CID 9855997
2-Amino-5-(1-aminobut-3-enylideneamino)-2-methylpentanoic acid
CID 15481635
(2S)-6-amino-2-(1-aminobut-3-enylideneamino)hexanoic acid
CID 21971674
(Z)-2-amino-7-(1-aminoethylideneamino)-2,5-dimethylhept-5-enoic acid
CID 22314562
(2S)-2-amino-6-(1-aminopent-3-enylideneamino)-3-methylhexanoic acid
CID 56994577
(2S)-6-amino-2-(1-aminopent-3-enylideneamino)hexanoic acid
CID 56997418
(2S)-2-amino-5-(1-aminobut-3-enylideneamino)-4-methylpentanoic acid
CID 57028453
(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-4-methylhexanoic acid
CID 57030556
(2S,3R)-2-amino-5-(1-aminobut-3-enylideneamino)-3-methylpentanoic acid
CID 57034448
(2S,3R)-2-amino-6-(1-aminobut-3-enylideneamino)-3-methylhexanoic acid
CID 57042498
(2S)-2-amino-5-(1-aminobut-3-enylideneamino)-2-methylpentanoic acid
CID 57055672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid?
The IUPAC name of (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid (CID 57099750) is (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid is C=CC/C(N)=N\CCCC[C@@](N)(CC)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid?
The InChIKey is PWHMJQGBSLKMFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-3-7-10(13)15-9-6-5-8-12(14,4-2)11(16)17/h3H,1,4-9,14H2,2H3,(H2,13,15)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid?
(2S)-2-amino-6-(1-aminobut-3-enylideneamino)-2-ethylhexanoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.28, 9 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)-2-ethylhexanoic acid is sourced from PubChem (CID 57099750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).