[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate

C21H24N2O5 — CID 7464180

IUPAC[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5/c1-14(2)12-16-8-10-17(11-9-16)15(3)22-20(24)13-28-21(25)18-6-4-5-7-19(18)23(26)27/h4-11,14-15H,12-13H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyRBTSOCIZKZGOAM-HNNXBMFYSA-N
MW384.43 g/mol
LogP3.83
Rot. Bonds8

About [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate

[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 7464180) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID7464180
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H24N2O5/c1-14(2)12-16-8-10-17(11-9-16)15(3)22-20(24)13-28-21(25)18-6-4-5-7-19(18)23(26)27/h4-11,14-15H,12-13H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyRBTSOCIZKZGOAM-HNNXBMFYSA-N
XLogP3.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7891659
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 42997256
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7866022
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859847
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725530
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 2640236
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 55314955
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7767019
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749840
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749841
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864378

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate (CID 7464180) is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate is CC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is RBTSOCIZKZGOAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(2)12-16-8-10-17(11-9-16)15(3)22-20(24)13-28-21(25)18-6-4-5-7-19(18)23(26)27/h4-11,14-15H,12-13H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate?
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 384.43 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 7464180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).