[(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate

C21H25N3O3 — CID 175080728

IUPAC[(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate
SMILESCc1ccc(C[C@H](Nc2ccccc2N)C(=O)OC(=O)C2CN(C)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-14-7-9-15(10-8-14)11-19(23-18-6-4-3-5-17(18)22)21(26)27-20(25)16-12-24(2)13-16/h3-10,16,19,23H,11-13,22H2,1-2H3/t19-/m0/s1
InChIKeyHXTBVPJVWMRRER-IBGZPJMESA-N
MW367.45 g/mol
LogP2.23
Rot. Bonds6

About [(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate

[(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate (PubChem CID 175080728) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate
PubChem CID175080728
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate
SMILESCc1ccc(C[C@H](Nc2ccccc2N)C(=O)OC(=O)C2CN(C)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-14-7-9-15(10-8-14)11-19(23-18-6-4-3-5-17(18)22)21(26)27-20(25)16-12-24(2)13-16/h3-10,16,19,23H,11-13,22H2,1-2H3/t19-/m0/s1
InChIKeyHXTBVPJVWMRRER-IBGZPJMESA-N
XLogP2.23
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate?
The IUPAC name of [(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate (CID 175080728) is [(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate.
What is the SMILES notation for [(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate?
The canonical SMILES for [(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate is Cc1ccc(C[C@H](Nc2ccccc2N)C(=O)OC(=O)C2CN(C)C2)cc1.
What is the InChIKey of [(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate?
The InChIKey is HXTBVPJVWMRRER-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-7-9-15(10-8-14)11-19(23-18-6-4-3-5-17(18)22)21(26)27-20(25)16-12-24(2)13-16/h3-10,16,19,23H,11-13,22H2,1-2H3/t19-/m0/s1.
What are the key properties of [(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate?
[(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-aminoanilino)-3-(4-methylphenyl)propanoyl] 1-methylazetidine-3-carboxylate is sourced from PubChem (CID 175080728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).