3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid

C12H14N2O6S2 — CID 166425203

IUPAC3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6S2/c15-10-2-1-8(7-9(10)14(19)20)12(18)13-4-6-22-21-5-3-11(16)17/h1-2,7,15H,3-6H2,(H,13,18)(H,16,17)
InChIKeySEAKWLIHNMGUGV-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.89
Rot. Bonds9

About 3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 166425203) has the molecular formula C12H14N2O6S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID166425203
Molecular FormulaC12H14N2O6S2
Molecular Weight346.39 g/mol
Exact Mass346.03
IUPAC Name3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6S2/c15-10-2-1-8(7-9(10)14(19)20)12(18)13-4-6-22-21-5-3-11(16)17/h1-2,7,15H,3-6H2,(H,13,18)(H,16,17)
InChIKeySEAKWLIHNMGUGV-UHFFFAOYSA-N
XLogP1.89
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430
3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422391
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
4-hydroxy-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 91647846
3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422755
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid
CID 5245379
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid (CID 166425203) is 3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid is O=C(O)CCSSCCNC(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is SEAKWLIHNMGUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S2/c15-10-2-1-8(7-9(10)14(19)20)12(18)13-4-6-22-21-5-3-11(16)17/h1-2,7,15H,3-6H2,(H,13,18)(H,16,17).
What are the key properties of 3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 346.39 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166425203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).