[(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate

C22H22N2O2 — CID 6600746

IUPAC[(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)O/N=C(/N)Cc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C22H22N2O2/c1-2-19(16-9-4-3-5-10-16)22(25)26-24-21(23)15-18-13-8-12-17-11-6-7-14-20(17)18/h3-14,19H,2,15H2,1H3,(H2,23,24)/t19-/m0/s1
InChIKeyAKFJWTLOWUWHFC-IBGZPJMESA-N
MW346.43 g/mol
LogP4.39
Rot. Bonds6

About [(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate

[(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate (PubChem CID 6600746) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is [(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate
PubChem CID6600746
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name[(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)O/N=C(/N)Cc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C22H22N2O2/c1-2-19(16-9-4-3-5-10-16)22(25)26-24-21(23)15-18-13-8-12-17-11-6-7-14-20(17)18/h3-14,19H,2,15H2,1H3,(H2,23,24)/t19-/m0/s1
InChIKeyAKFJWTLOWUWHFC-IBGZPJMESA-N
XLogP4.39
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
CID 3700109
[(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate
CID 2225601
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
[(1-amino-2-naphthalen-1-ylethylidene)amino] cyclohexanecarboxylate
CID 3815100
amino 2-phenylbutanoate
CID 21430295
2-methylpentan-3-yl 2-phenylbutanoate
CID 91691821
(2R)-2-phenylbutanamide
CID 139147476
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
(2-amino-2-oxo-1-phenylethyl) 2-naphthalen-1-ylacetate
CID 16595235
[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate
CID 135675067

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate?
The IUPAC name of [(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate (CID 6600746) is [(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate.
What is the SMILES notation for [(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate?
The canonical SMILES for [(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate is CC[C@H](C(=O)O/N=C(/N)Cc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of [(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate?
The InChIKey is AKFJWTLOWUWHFC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N2O2/c1-2-19(16-9-4-3-5-10-16)22(25)26-24-21(23)15-18-13-8-12-17-11-6-7-14-20(17)18/h3-14,19H,2,15H2,1H3,(H2,23,24)/t19-/m0/s1.
What are the key properties of [(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate?
[(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate has a molecular weight of 346.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate is sourced from PubChem (CID 6600746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).