[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate

C21H22N2O6 — CID 7770254

IUPAC[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H22N2O6/c1-14(21(25)22-19-8-4-6-15-5-2-3-7-18(15)19)29-20(24)13-28-17-11-9-16(10-12-17)23(26)27/h2-3,5,7,9-12,14,19H,4,6,8,13H2,1H3,(H,22,25)/t14-,19-/m0/s1
InChIKeyVQEOCBQOCFNVIR-LIRRHRJNSA-N
MW398.42 g/mol
LogP3.10
Rot. Bonds7

About [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate (PubChem CID 7770254) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate
PubChem CID7770254
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H22N2O6/c1-14(21(25)22-19-8-4-6-15-5-2-3-7-18(15)19)29-20(24)13-28-17-11-9-16(10-12-17)23(26)27/h2-3,5,7,9-12,14,19H,4,6,8,13H2,1H3,(H,22,25)/t14-,19-/m0/s1
InChIKeyVQEOCBQOCFNVIR-LIRRHRJNSA-N
XLogP3.10
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.10
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

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7606118
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326612
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770110
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767797
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486625
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476719
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476717
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705498
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210775
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550327
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-benzamidoacetate
CID 7783263
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759159

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate (CID 7770254) is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate is C[C@H](OC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate?
The InChIKey is VQEOCBQOCFNVIR-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-14(21(25)22-19-8-4-6-15-5-2-3-7-18(15)19)29-20(24)13-28-17-11-9-16(10-12-17)23(26)27/h2-3,5,7,9-12,14,19H,4,6,8,13H2,1H3,(H,22,25)/t14-,19-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate?
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate has a molecular weight of 398.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).