sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol

C13H16N3NaO3 — CID 110191354

IUPACsodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol
SMILESC/C(=N\[C@@H](Cc1ccccc1)C(=O)[O-])NC#N.CO.[Na+]
InChIInChI=1S/C12H13N3O2.CH4O.Na/c1-9(14-8-13)15-11(12(16)17)7-10-5-3-2-4-6-10;1-2;/h2-6,11H,7H2,1H3,(H,14,15)(H,16,17);2H,1H3;/q;;+1/p-1/t11-;;/m0../s1
InChIKeyNNKINWJSJLYSFF-IDMXKUIJSA-M
MW285.28 g/mol
LogP-3.55
Rot. Bonds4

About sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol

sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol (PubChem CID 110191354) has the molecular formula C13H16N3NaO3 and a molecular weight of 285.28 g/mol. Its IUPAC name is sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol.

Molecular Properties

Compound Namesodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol
PubChem CID110191354
Molecular FormulaC13H16N3NaO3
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Namesodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol
SMILESC/C(=N\[C@@H](Cc1ccccc1)C(=O)[O-])NC#N.CO.[Na+]
InChIInChI=1S/C12H13N3O2.CH4O.Na/c1-9(14-8-13)15-11(12(16)17)7-10-5-3-2-4-6-10;1-2;/h2-6,11H,7H2,1H3,(H,14,15)(H,16,17);2H,1H3;/q;;+1/p-1/t11-;;/m0../s1
InChIKeyNNKINWJSJLYSFF-IDMXKUIJSA-M
XLogP-3.55
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-3.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyano-2-methyl-3-phenylpropanamide
CID 14174699
(2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid
CID 110191304
1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene
CID 142011673
(2S)-2-cyano-3-phenylpropanoate
CID 6928308
disodium;2-benzylpropanedioate
CID 141289309
acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)
CID 15973834
(2S)-3-phenyl-2-(sulfinylamino)propanoic acid
CID 154380073
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
potassium 2-amino-3-phenylpropanoate
CID 23692488
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540
acetic acid;2-phenylacetonitrile
CID 67811992

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol?
The IUPAC name of sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol (CID 110191354) is sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol.
What is the SMILES notation for sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol?
The canonical SMILES for sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol is C/C(=N\[C@@H](Cc1ccccc1)C(=O)[O-])NC#N.CO.[Na+].
What is the InChIKey of sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol?
The InChIKey is NNKINWJSJLYSFF-IDMXKUIJSA-M. The full InChI is InChI=1S/C12H13N3O2.CH4O.Na/c1-9(14-8-13)15-11(12(16)17)7-10-5-3-2-4-6-10;1-2;/h2-6,11H,7H2,1H3,(H,14,15)(H,16,17);2H,1H3;/q;;+1/p-1/t11-;;/m0../s1.
What are the key properties of sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol?
sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol has a molecular weight of 285.28 g/mol, XLogP of -3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol is sourced from PubChem (CID 110191354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).