[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate

C21H24N2O6 — CID 9390015

IUPAC[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O6/c1-3-28-19-12-11-17(13-18(19)23(26)27)21(25)29-14-20(24)22-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-13,15H,3,9-10,14H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyHNNXVMZTIZOETK-HNNXBMFYSA-N
MW400.43 g/mol
LogP3.29
Rot. Bonds10

About [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9390015) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID9390015
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O6/c1-3-28-19-12-11-17(13-18(19)23(26)27)21(25)29-14-20(24)22-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-13,15H,3,9-10,14H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyHNNXVMZTIZOETK-HNNXBMFYSA-N
XLogP3.29
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390600
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388212
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501550
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708447
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate
CID 46818647
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-acetamidobenzoate
CID 7654302
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-hydroxybenzoate
CID 7483706

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate (CID 9390015) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is HNNXVMZTIZOETK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-3-28-19-12-11-17(13-18(19)23(26)27)21(25)29-14-20(24)22-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-13,15H,3,9-10,14H2,1-2H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate?
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 400.43 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9390015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).