2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid

C20H20N2O6S2 — CID 140977683

IUPAC2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid
SMILESNC(=O)c1ccccc1SSc1ccccc1C(=O)NC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C20H20N2O6S2/c21-18(25)12-6-1-3-9-15(12)29-30-16-10-4-2-7-13(16)19(26)22-14(20(27)28)8-5-11-17(23)24/h1-4,6-7,9-10,14H,5,8,11H2,(H2,21,25)(H,22,26)(H,23,24)(H,27,28)
InChIKeyNYDUOPKPNRJYAM-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.02
Rot. Bonds11

About 2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid

2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid (PubChem CID 140977683) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid
PubChem CID140977683
Molecular FormulaC20H20N2O6S2
Molecular Weight448.52 g/mol
Exact Mass448.08
IUPAC Name2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid
SMILESNC(=O)c1ccccc1SSc1ccccc1C(=O)NC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C20H20N2O6S2/c21-18(25)12-6-1-3-9-15(12)29-30-16-10-4-2-7-13(16)19(26)22-14(20(27)28)8-5-11-17(23)24/h1-4,6-7,9-10,14H,5,8,11H2,(H2,21,25)(H,22,26)(H,23,24)(H,27,28)
InChIKeyNYDUOPKPNRJYAM-UHFFFAOYSA-N
XLogP3.02
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid
CID 107830012
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]hexanedioic acid
CID 107981579
2-[(2-iodobenzoyl)amino]pentanedioic acid
CID 3028418
2-[[2-(methylcarbamoyl)phenyl]disulfanyl]benzamide
CID 126714262
(2R)-2-[(3-aminopyridine-2-carbonyl)amino]hexanedioic acid
CID 107835532
(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 107563529
(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 114004889
(2R)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 107823547
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
(2R)-2-(thiadiazole-4-carbonylamino)hexanedioic acid
CID 114006173
(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid
CID 11529227
(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
CID 107835693

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid?
The IUPAC name of 2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid (CID 140977683) is 2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid.
What is the SMILES notation for 2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid?
The canonical SMILES for 2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid is NC(=O)c1ccccc1SSc1ccccc1C(=O)NC(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid?
The InChIKey is NYDUOPKPNRJYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c21-18(25)12-6-1-3-9-15(12)29-30-16-10-4-2-7-13(16)19(26)22-14(20(27)28)8-5-11-17(23)24/h1-4,6-7,9-10,14H,5,8,11H2,(H2,21,25)(H,22,26)(H,23,24)(H,27,28).
What are the key properties of 2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid?
2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid has a molecular weight of 448.52 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid is sourced from PubChem (CID 140977683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).