(2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid

C19H19N3O2 — CID 110191304

IUPAC(2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C/C(=N\[C@H](Cc2ccccc2)C(=O)O)NC#N)cc1
InChIInChI=1S/C19H19N3O2/c1-14-7-9-16(10-8-14)12-18(21-13-20)22-17(19(23)24)11-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
InChIKeyAJRMNVGFNRJTAW-QGZVFWFLSA-N
MW321.38 g/mol
LogP2.70
Rot. Bonds6

About (2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid

(2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid (PubChem CID 110191304) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid
PubChem CID110191304
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C/C(=N\[C@H](Cc2ccccc2)C(=O)O)NC#N)cc1
InChIInChI=1S/C19H19N3O2/c1-14-7-9-16(10-8-14)12-18(21-13-20)22-17(19(23)24)11-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
InChIKeyAJRMNVGFNRJTAW-QGZVFWFLSA-N
XLogP2.70
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid (CID 110191304) is (2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid is Cc1ccc(C/C(=N\[C@H](Cc2ccccc2)C(=O)O)NC#N)cc1.
What is the InChIKey of (2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid?
The InChIKey is AJRMNVGFNRJTAW-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-14-7-9-16(10-8-14)12-18(21-13-20)22-17(19(23)24)11-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid?
(2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid has a molecular weight of 321.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 110191304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).