methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid

C17H18BN3O5 — CID 58056422

IUPACmethyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid
SMILESCB(O)N[C@@H](C)C(=O)N(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H18BN3O5/c1-12(19-18(2)24)16(22)20(13-8-4-3-5-9-13)17(23)14-10-6-7-11-15(14)21(25)26/h3-12,19,24H,1-2H3/t12-/m0/s1
InChIKeyWBBBKIAWKKGHFL-LBPRGKRZSA-N
MW355.16 g/mol
LogP1.86
Rot. Bonds6

About methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid

methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid (PubChem CID 58056422) has the molecular formula C17H18BN3O5 and a molecular weight of 355.16 g/mol. Its IUPAC name is methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid.

Molecular Properties

Compound Namemethyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid
PubChem CID58056422
Molecular FormulaC17H18BN3O5
Molecular Weight355.16 g/mol
Exact Mass355.13
IUPAC Namemethyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid
SMILESCB(O)N[C@@H](C)C(=O)N(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H18BN3O5/c1-12(19-18(2)24)16(22)20(13-8-4-3-5-9-13)17(23)14-10-6-7-11-15(14)21(25)26/h3-12,19,24H,1-2H3/t12-/m0/s1
InChIKeyWBBBKIAWKKGHFL-LBPRGKRZSA-N
XLogP1.86
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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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CID 4522146
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
CID 64540819
N'-benzoyl-N-tert-butyl-2-nitrobenzohydrazide
CID 14626553
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
benzene;2-nitrobenzoic acid
CID 19891435
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 25395219
N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide
CID 95625326
tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
CID 122595872
N-methoxy-N-methyl-2-nitrobenzamide
CID 4779158
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337

Frequently Asked Questions

What is the IUPAC name of methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid?
The IUPAC name of methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid (CID 58056422) is methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid.
What is the SMILES notation for methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid?
The canonical SMILES for methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid is CB(O)N[C@@H](C)C(=O)N(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid?
The InChIKey is WBBBKIAWKKGHFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18BN3O5/c1-12(19-18(2)24)16(22)20(13-8-4-3-5-9-13)17(23)14-10-6-7-11-15(14)21(25)26/h3-12,19,24H,1-2H3/t12-/m0/s1.
What are the key properties of methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid?
methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid has a molecular weight of 355.16 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-N-[(2S)-1-(N-(2-nitrobenzoyl)anilino)-1-oxopropan-2-yl]boronamidic acid is sourced from PubChem (CID 58056422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).