5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid

C17H15N3O5S2 — CID 123486989

IUPAC5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid
SMILESO=C(O)CCNC(=O)c1cccc(/N=N/c2ccc(SS)c(C(=O)O)c2)c1
InChIInChI=1S/C17H15N3O5S2/c21-15(22)6-7-18-16(23)10-2-1-3-11(8-10)19-20-12-4-5-14(27-26)13(9-12)17(24)25/h1-5,8-9,26H,6-7H2,(H,18,23)(H,21,22)(H,24,25)/b20-19+
InChIKeyJFAMIPOMCMZFIO-FMQUCBEESA-N
MW405.46 g/mol
LogP3.94
Rot. Bonds8

About 5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid

5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid (PubChem CID 123486989) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid.

Molecular Properties

Compound Name5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid
PubChem CID123486989
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Name5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid
SMILESO=C(O)CCNC(=O)c1cccc(/N=N/c2ccc(SS)c(C(=O)O)c2)c1
InChIInChI=1S/C17H15N3O5S2/c21-15(22)6-7-18-16(23)10-2-1-3-11(8-10)19-20-12-4-5-14(27-26)13(9-12)17(24)25/h1-5,8-9,26H,6-7H2,(H,18,23)(H,21,22)(H,24,25)/b20-19+
InChIKeyJFAMIPOMCMZFIO-FMQUCBEESA-N
XLogP3.94
TPSA128.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride
CID 173281834
disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate
CID 154824777
3-[(3-hydroxybenzoyl)amino]propanoic acid
CID 16773120
3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 21191385
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid
CID 72725647
3-[[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
CID 119177030
3-phenyldiazenylbenzoic acid
CID 555783
(2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid
CID 102421825
bis(3-benzamidopropanoic acid);piperazine
CID 3045072
3-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 57289759
3-[[3-(3-methoxypropoxy)benzoyl]amino]propanoic acid
CID 119177226

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid?
The IUPAC name of 5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid (CID 123486989) is 5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid.
What is the SMILES notation for 5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid?
The canonical SMILES for 5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid is O=C(O)CCNC(=O)c1cccc(/N=N/c2ccc(SS)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid?
The InChIKey is JFAMIPOMCMZFIO-FMQUCBEESA-N. The full InChI is InChI=1S/C17H15N3O5S2/c21-15(22)6-7-18-16(23)10-2-1-3-11(8-10)19-20-12-4-5-14(27-26)13(9-12)17(24)25/h1-5,8-9,26H,6-7H2,(H,18,23)(H,21,22)(H,24,25)/b20-19+.
What are the key properties of 5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid?
5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid has a molecular weight of 405.46 g/mol, XLogP of 3.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid is sourced from PubChem (CID 123486989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).