(2S)-2-(benzylideneamino)pentanedioic acid

C12H13NO4 — CID 70656407

IUPAC(2S)-2-(benzylideneamino)pentanedioic acid
SMILESO=C(O)CC[C@H](/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4/c14-11(15)7-6-10(12(16)17)13-8-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,14,15)(H,16,17)/b13-8+/t10-/m0/s1
InChIKeyQVRISVVWFJVWKZ-XNFYSYIQSA-N
MW235.24 g/mol
LogP1.42
Rot. Bonds6

About (2S)-2-(benzylideneamino)pentanedioic acid

(2S)-2-(benzylideneamino)pentanedioic acid (PubChem CID 70656407) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2S)-2-(benzylideneamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(benzylideneamino)pentanedioic acid
PubChem CID70656407
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2S)-2-(benzylideneamino)pentanedioic acid
SMILESO=C(O)CC[C@H](/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4/c14-11(15)7-6-10(12(16)17)13-8-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,14,15)(H,16,17)/b13-8+/t10-/m0/s1
InChIKeyQVRISVVWFJVWKZ-XNFYSYIQSA-N
XLogP1.42
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioate
CID 127037044
Pentanoic acid, 2-(benzylideneamino)-4-methyl-, methyl ester
CID 599873
2-[(3-Boronophenyl)methylideneamino]-4-methylpentanoic acid
CID 177655399
2-[(4-Boronophenyl)methylideneamino]-4-methylpentanoic acid
CID 177657778
(E)-2-(Benzylideneamino)propanoic acid
CID 276778
2,5-Bis(benzylideneamino)pentanoic acid
CID 19851101
Benzylidene-lysine
CID 23515046
2-[[2-(1,3-Dicarboxypropylimino)-1,2-diphenylethylidene]amino]pentanedioic acid
CID 395215
(2S)-2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoic acid
CID 70165272
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid
CID 175569135
2-(Benzylideneamino)-3-methylbutanoic acid
CID 12060747
N-(4-carboxy-1-ethoxy-1-oxobutan-2-yl)-1-phenylmethanimine oxide
CID 134884206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylideneamino)pentanedioic acid?
The IUPAC name of (2S)-2-(benzylideneamino)pentanedioic acid (CID 70656407) is (2S)-2-(benzylideneamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(benzylideneamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(benzylideneamino)pentanedioic acid is O=C(O)CC[C@H](/N=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzylideneamino)pentanedioic acid?
The InChIKey is QVRISVVWFJVWKZ-XNFYSYIQSA-N. The full InChI is InChI=1S/C12H13NO4/c14-11(15)7-6-10(12(16)17)13-8-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,14,15)(H,16,17)/b13-8+/t10-/m0/s1.
What are the key properties of (2S)-2-(benzylideneamino)pentanedioic acid?
(2S)-2-(benzylideneamino)pentanedioic acid has a molecular weight of 235.24 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylideneamino)pentanedioic acid is sourced from PubChem (CID 70656407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).