5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid

C14H17N3O9S — CID 67577961

IUPAC5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)N(C(CCC(N)=O)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O9S/c1-2-26-14(21)16(11(13(19)20)7-8-12(15)18)27(24,25)10-5-3-9(4-6-10)17(22)23/h3-6,11H,2,7-8H2,1H3,(H2,15,18)(H,19,20)
InChIKeyHVIWYAPGTJDGFU-UHFFFAOYSA-N
MW403.37 g/mol
LogP0.46
Rot. Bonds9

About 5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid

5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid (PubChem CID 67577961) has the molecular formula C14H17N3O9S and a molecular weight of 403.37 g/mol. Its IUPAC name is 5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
PubChem CID67577961
Molecular FormulaC14H17N3O9S
Molecular Weight403.37 g/mol
Exact Mass403.07
IUPAC Name5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)N(C(CCC(N)=O)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O9S/c1-2-26-14(21)16(11(13(19)20)7-8-12(15)18)27(24,25)10-5-3-9(4-6-10)17(22)23/h3-6,11H,2,7-8H2,1H3,(H2,15,18)(H,19,20)
InChIKeyHVIWYAPGTJDGFU-UHFFFAOYSA-N
XLogP0.46
TPSA187.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl N-(benzenesulfonyl)-N-propan-2-ylcarbamate
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ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 4154326
methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
CID 21103279
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 4184123
N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide
CID 101154414
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529645
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid (CID 67577961) is 5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid is CCOC(=O)N(C(CCC(N)=O)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid?
The InChIKey is HVIWYAPGTJDGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O9S/c1-2-26-14(21)16(11(13(19)20)7-8-12(15)18)27(24,25)10-5-3-9(4-6-10)17(22)23/h3-6,11H,2,7-8H2,1H3,(H2,15,18)(H,19,20).
What are the key properties of 5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid?
5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid has a molecular weight of 403.37 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67577961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).