2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid

C17H16N2O6S2 — CID 10386728

IUPAC2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid
SMILESO=C(O)CNC(=O)OC(CSSc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H16N2O6S2/c20-16(21)10-18-17(22)25-14(12-6-2-1-3-7-12)11-26-27-15-9-5-4-8-13(15)19(23)24/h1-9,14H,10-11H2,(H,18,22)(H,20,21)
InChIKeyGGDGDOJPQIGERA-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.89
Rot. Bonds9

About 2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid

2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid (PubChem CID 10386728) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid
PubChem CID10386728
Molecular FormulaC17H16N2O6S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC Name2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid
SMILESO=C(O)CNC(=O)OC(CSSc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H16N2O6S2/c20-16(21)10-18-17(22)25-14(12-6-2-1-3-7-12)11-26-27-15-9-5-4-8-13(15)19(23)24/h1-9,14H,10-11H2,(H,18,22)(H,20,21)
InChIKeyGGDGDOJPQIGERA-UHFFFAOYSA-N
XLogP3.89
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
1-nitro-2-(2-phenylethyldisulfanyl)benzene
CID 23067503
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
(2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate
CID 121012277
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid
CID 66558232
(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
CID 40539757
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
CID 84816495
(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
CID 91873682
N,N'-bis[2-(2-nitrophenyl)sulfanylphenyl]pentanediamide
CID 10603457

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid?
The IUPAC name of 2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid (CID 10386728) is 2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid?
The canonical SMILES for 2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid is O=C(O)CNC(=O)OC(CSSc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid?
The InChIKey is GGDGDOJPQIGERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S2/c20-16(21)10-18-17(22)25-14(12-6-2-1-3-7-12)11-26-27-15-9-5-4-8-13(15)19(23)24/h1-9,14H,10-11H2,(H,18,22)(H,20,21).
What are the key properties of 2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid?
2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid has a molecular weight of 408.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid is sourced from PubChem (CID 10386728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).