[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate

C13H15BrN2O5 — CID 9459187

IUPAC[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate
SMILESCC(C)NC(=O)[C@H](C)OC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN2O5/c1-7(2)15-12(17)8(3)21-13(18)9-4-5-10(14)11(6-9)16(19)20/h4-8H,1-3H3,(H,15,17)/t8-/m0/s1
InChIKeyFLTUYUPHKRXCEN-QMMMGPOBSA-N
MW359.18 g/mol
LogP2.43
Rot. Bonds5

About [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate (PubChem CID 9459187) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate
PubChem CID9459187
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate
SMILESCC(C)NC(=O)[C@H](C)OC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN2O5/c1-7(2)15-12(17)8(3)21-13(18)9-4-5-10(14)11(6-9)16(19)20/h4-8H,1-3H3,(H,15,17)/t8-/m0/s1
InChIKeyFLTUYUPHKRXCEN-QMMMGPOBSA-N
XLogP2.43
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.43
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

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[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
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CID 46619982
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
CID 9487944
3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide
CID 55896579
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
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[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate (CID 9459187) is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate is CC(C)NC(=O)[C@H](C)OC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate?
The InChIKey is FLTUYUPHKRXCEN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-7(2)15-12(17)8(3)21-13(18)9-4-5-10(14)11(6-9)16(19)20/h4-8H,1-3H3,(H,15,17)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate?
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate has a molecular weight of 359.18 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 9459187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).