(2S)-6-amino-2-(benzylideneamino)hexanoic acid

C13H18N2O2 — CID 23515046

IUPAC(2S)-6-amino-2-(benzylideneamino)hexanoic acid
SMILESNCCCC[C@H](/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O2/c14-9-5-4-8-12(13(16)17)15-10-11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9,14H2,(H,16,17)/b15-10+/t12-/m0/s1
InChIKeyPUYZYVAHTWIBJQ-XBUHWIKASA-N
MW234.30 g/mol
LogP1.69
Rot. Bonds7

About (2S)-6-amino-2-(benzylideneamino)hexanoic acid

(2S)-6-amino-2-(benzylideneamino)hexanoic acid (PubChem CID 23515046) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2S)-6-amino-2-(benzylideneamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(benzylideneamino)hexanoic acid
PubChem CID23515046
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2S)-6-amino-2-(benzylideneamino)hexanoic acid
SMILESNCCCC[C@H](/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O2/c14-9-5-4-8-12(13(16)17)15-10-11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9,14H2,(H,16,17)/b15-10+/t12-/m0/s1
InChIKeyPUYZYVAHTWIBJQ-XBUHWIKASA-N
XLogP1.69
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

L-Phenylalanine
CID 6140
D-Phenylalanine
CID 71567
Dl-Phenylalanine
CID 994
(S)-2-amino-4-phenylbutanoic acid
CID 2724505
Homophenylalanine, DL-
CID 102530
L-phenylalaninium
CID 5460957
L-2-Amino-5-phenyl-pentanoic acid
CID 2761813
D-Homophenylalanine
CID 6950302
2-Amino-5-phenylpentanoic acid
CID 296866
L-Phenylalanine-13C9,15N
CID 16217565
Phenylalaninium
CID 5460949
L-Phenylalanine-2-d1
CID 10702212

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(benzylideneamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(benzylideneamino)hexanoic acid (CID 23515046) is (2S)-6-amino-2-(benzylideneamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(benzylideneamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(benzylideneamino)hexanoic acid is NCCCC[C@H](/N=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(benzylideneamino)hexanoic acid?
The InChIKey is PUYZYVAHTWIBJQ-XBUHWIKASA-N. The full InChI is InChI=1S/C13H18N2O2/c14-9-5-4-8-12(13(16)17)15-10-11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9,14H2,(H,16,17)/b15-10+/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-(benzylideneamino)hexanoic acid?
(2S)-6-amino-2-(benzylideneamino)hexanoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(benzylideneamino)hexanoic acid is sourced from PubChem (CID 23515046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).