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

C20H20N2O5 — CID 7476719

IUPAC[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H20N2O5/c1-13(27-20(24)15-8-4-9-16(12-15)22(25)26)19(23)21-18-11-5-7-14-6-2-3-10-17(14)18/h2-4,6,8-10,12-13,18H,5,7,11H2,1H3,(H,21,23)/t13-,18+/m1/s1
InChIKeyNHFJKAQWVWGZTA-ACJLOTCBSA-N
MW368.39 g/mol
LogP3.33
Rot. Bonds5

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

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate (PubChem CID 7476719) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
PubChem CID7476719
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H20N2O5/c1-13(27-20(24)15-8-4-9-16(12-15)22(25)26)19(23)21-18-11-5-7-14-6-2-3-10-17(14)18/h2-4,6,8-10,12-13,18H,5,7,11H2,1H3,(H,21,23)/t13-,18+/m1/s1
InChIKeyNHFJKAQWVWGZTA-ACJLOTCBSA-N
XLogP3.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.33
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

[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476717
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-chloro-3-nitrobenzoate
CID 7865948
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
CID 16524078
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486625
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812213
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
CID 2622405
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] quinoxaline-6-carboxylate
CID 7677000
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724282
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727986

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate?
The IUPAC name of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate (CID 7476719) is [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate is C[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate?
The InChIKey is NHFJKAQWVWGZTA-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-13(27-20(24)15-8-4-9-16(12-15)22(25)26)19(23)21-18-11-5-7-14-6-2-3-10-17(14)18/h2-4,6,8-10,12-13,18H,5,7,11H2,1H3,(H,21,23)/t13-,18+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate?
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate has a molecular weight of 368.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 7476719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).