[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate

C16H18N3O2+ — CID 135675067

IUPAC[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)ON=C(N)c1ccc[nH+]c1)c1ccccc1
InChIInChI=1S/C16H17N3O2/c1-2-14(12-7-4-3-5-8-12)16(20)21-19-15(17)13-9-6-10-18-11-13/h3-11,14H,2H2,1H3,(H2,17,19)/p+1/t14-/m1/s1
InChIKeySHXPXEIDJRRBBU-CQSZACIVSA-O
MW284.34 g/mol
LogP1.86
Rot. Bonds5

About [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate

[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate (PubChem CID 135675067) has the molecular formula C16H18N3O2+ and a molecular weight of 284.34 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate
PubChem CID135675067
Molecular FormulaC16H18N3O2+
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Name[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)ON=C(N)c1ccc[nH+]c1)c1ccccc1
InChIInChI=1S/C16H17N3O2/c1-2-14(12-7-4-3-5-8-12)16(20)21-19-15(17)13-9-6-10-18-11-13/h3-11,14H,2H2,1H3,(H2,17,19)/p+1/t14-/m1/s1
InChIKeySHXPXEIDJRRBBU-CQSZACIVSA-O
XLogP1.86
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.86
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

[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 135733566
(benzhydrylideneamino) 2-[4-(methoxymethyl)phenyl]butanoate
CID 91477578
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
amino 2-phenylbutanoate
CID 21430295
(2R)-2-phenylbutanamide
CID 139147476
[(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate
CID 6600746
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
[[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 135525945
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
bromobenzene;(sulfonylamino) 2-phenylbutanoate
CID 175014410
ethenyl 2-phenylbutanoate
CID 10932238

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate?
The IUPAC name of [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate (CID 135675067) is [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate.
What is the SMILES notation for [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate?
The canonical SMILES for [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate is CC[C@@H](C(=O)ON=C(N)c1ccc[nH+]c1)c1ccccc1.
What is the InChIKey of [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate?
The InChIKey is SHXPXEIDJRRBBU-CQSZACIVSA-O. The full InChI is InChI=1S/C16H17N3O2/c1-2-14(12-7-4-3-5-8-12)16(20)21-19-15(17)13-9-6-10-18-11-13/h3-11,14H,2H2,1H3,(H2,17,19)/p+1/t14-/m1/s1.
What are the key properties of [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate?
[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate has a molecular weight of 284.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-1-ium-3-yl)methylidene]amino] (2R)-2-phenylbutanoate is sourced from PubChem (CID 135675067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).