(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid

C30H27N3O7S — CID 16664543

IUPAC(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid
SMILESCN([C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H27N3O7S/c1-32(41(39,40)26-19-17-25(18-20-26)33(37)38)27(29(35)36)21-28(34)31-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20,27H,21H2,1H3,(H,31,34)(H,35,36)/t27-/m0/s1
InChIKeyPEGSPYLZVGBOII-MHZLTWQESA-N
MW573.63 g/mol
LogP4.17
Rot. Bonds11

About (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid

(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid (PubChem CID 16664543) has the molecular formula C30H27N3O7S and a molecular weight of 573.63 g/mol. Its IUPAC name is (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid
PubChem CID16664543
Molecular FormulaC30H27N3O7S
Molecular Weight573.63 g/mol
Exact Mass573.16
IUPAC Name(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid
SMILESCN([C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H27N3O7S/c1-32(41(39,40)26-19-17-25(18-20-26)33(37)38)27(29(35)36)21-28(34)31-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20,27H,21H2,1H3,(H,31,34)(H,35,36)/t27-/m0/s1
InChIKeyPEGSPYLZVGBOII-MHZLTWQESA-N
XLogP4.17
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 54.17
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid
CID 16732198
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
N-tert-butyl-2-[methyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 9189054
phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 45140419
methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate
CID 16732339
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 41066343
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7439020
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid?
The IUPAC name of (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid (CID 16664543) is (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid.
What is the SMILES notation for (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid?
The canonical SMILES for (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid is CN([C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid?
The InChIKey is PEGSPYLZVGBOII-MHZLTWQESA-N. The full InChI is InChI=1S/C30H27N3O7S/c1-32(41(39,40)26-19-17-25(18-20-26)33(37)38)27(29(35)36)21-28(34)31-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20,27H,21H2,1H3,(H,31,34)(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid?
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid has a molecular weight of 573.63 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid is sourced from PubChem (CID 16664543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).