[(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate

C20H21BrN2O4 — CID 87359825

IUPAC[(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate
SMILESCc1cccc(CN[C@@H](CCC(N)=O)C(=O)OC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H21BrN2O4/c1-13-3-2-4-14(11-13)12-23-17(9-10-18(22)24)20(26)27-19(25)15-5-7-16(21)8-6-15/h2-8,11,17,23H,9-10,12H2,1H3,(H2,22,24)/t17-/m0/s1
InChIKeyRRPQWJLXNUAMTR-KRWDZBQOSA-N
MW433.30 g/mol
LogP2.86
Rot. Bonds8

About [(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate

[(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate (PubChem CID 87359825) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is [(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate
PubChem CID87359825
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name[(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate
SMILESCc1cccc(CN[C@@H](CCC(N)=O)C(=O)OC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H21BrN2O4/c1-13-3-2-4-14(11-13)12-23-17(9-10-18(22)24)20(26)27-19(25)15-5-7-16(21)8-6-15/h2-8,11,17,23H,9-10,12H2,1H3,(H2,22,24)/t17-/m0/s1
InChIKeyRRPQWJLXNUAMTR-KRWDZBQOSA-N
XLogP2.86
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate?
The IUPAC name of [(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate (CID 87359825) is [(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate.
What is the SMILES notation for [(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate?
The canonical SMILES for [(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate is Cc1cccc(CN[C@@H](CCC(N)=O)C(=O)OC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of [(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate?
The InChIKey is RRPQWJLXNUAMTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-13-3-2-4-14(11-13)12-23-17(9-10-18(22)24)20(26)27-19(25)15-5-7-16(21)8-6-15/h2-8,11,17,23H,9-10,12H2,1H3,(H2,22,24)/t17-/m0/s1.
What are the key properties of [(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate?
[(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate has a molecular weight of 433.30 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-2-[(3-methylphenyl)methylamino]-5-oxopentanoyl] 4-bromobenzoate is sourced from PubChem (CID 87359825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).