ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate

C21H24N2O2 — CID 54393496

IUPACethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate
SMILESCCOC(=O)[C@@H](/N=C/c1ccccc1)C(=Cc1ccccc1)CCN
InChIInChI=1S/C21H24N2O2/c1-2-25-21(24)20(23-16-18-11-7-4-8-12-18)19(13-14-22)15-17-9-5-3-6-10-17/h3-12,15-16,20H,2,13-14,22H2,1H3/b19-15?,23-16+/t20-/m0/s1
InChIKeyVIHSQWXYNYWSPV-XSWYTHFCSA-N
MW336.44 g/mol
LogP3.47
Rot. Bonds8

About ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate

ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate (PubChem CID 54393496) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate
PubChem CID54393496
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Nameethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate
SMILESCCOC(=O)[C@@H](/N=C/c1ccccc1)C(=Cc1ccccc1)CCN
InChIInChI=1S/C21H24N2O2/c1-2-25-21(24)20(23-16-18-11-7-4-8-12-18)19(13-14-22)15-17-9-5-3-6-10-17/h3-12,15-16,20H,2,13-14,22H2,1H3/b19-15?,23-16+/t20-/m0/s1
InChIKeyVIHSQWXYNYWSPV-XSWYTHFCSA-N
XLogP3.47
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
CID 10662075
ethyl 2-(benzylideneamino)-4-cyanobutanoate
CID 11207281
diethyl (E)-2-(benzylideneamino)non-4-enedioate
CID 20563695
diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate
CID 10687468
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
methyl 2-(benzylideneamino)hexanoate
CID 23074255
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
(2R)-2-(benzylideneamino)-4-methylpentanamide
CID 71352667
ethyl 2-(benzylidenehydrazinylidene)acetate
CID 71441090
ethyl 2-benzylidenedecanoate
CID 70212022
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate?
The IUPAC name of ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate (CID 54393496) is ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate.
What is the SMILES notation for ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate?
The canonical SMILES for ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate is CCOC(=O)[C@@H](/N=C/c1ccccc1)C(=Cc1ccccc1)CCN.
What is the InChIKey of ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate?
The InChIKey is VIHSQWXYNYWSPV-XSWYTHFCSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-25-21(24)20(23-16-18-11-7-4-8-12-18)19(13-14-22)15-17-9-5-3-6-10-17/h3-12,15-16,20H,2,13-14,22H2,1H3/b19-15?,23-16+/t20-/m0/s1.
What are the key properties of ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate?
ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate has a molecular weight of 336.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate is sourced from PubChem (CID 54393496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).