[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate

C21H19BrN2O3 — CID 97246650

IUPAC[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc(N)cc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O3/c1-13(14-6-8-16(22)9-7-14)24-20(25)12-27-21(26)19-11-17(23)10-15-4-2-3-5-18(15)19/h2-11,13H,12,23H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyLHTRIDIHSSOUME-ZDUSSCGKSA-N
MW427.30 g/mol
LogP4.22
Rot. Bonds5

About [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate

[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate (PubChem CID 97246650) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate
PubChem CID97246650
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc(N)cc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O3/c1-13(14-6-8-16(22)9-7-14)24-20(25)12-27-21(26)19-11-17(23)10-15-4-2-3-5-18(15)19/h2-11,13H,12,23H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyLHTRIDIHSSOUME-ZDUSSCGKSA-N
XLogP4.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607448
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2558377
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526313
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8969695
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867413
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775245
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891534
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228707
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate
CID 2509775
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8529565
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010009

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate (CID 97246650) is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate is C[C@H](NC(=O)COC(=O)c1cc(N)cc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate?
The InChIKey is LHTRIDIHSSOUME-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-13(14-6-8-16(22)9-7-14)24-20(25)12-27-21(26)19-11-17(23)10-15-4-2-3-5-18(15)19/h2-11,13H,12,23H2,1H3,(H,24,25)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate?
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate has a molecular weight of 427.30 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate is sourced from PubChem (CID 97246650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).