2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid

C21H17NO3S2 — CID 140977661

IUPAC2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)c1ccccc1SSc1ccccc1
InChIInChI=1S/C21H17NO3S2/c23-20(22-19(21(24)25)15-9-3-1-4-10-15)17-13-7-8-14-18(17)27-26-16-11-5-2-6-12-16/h1-14,19H,(H,22,23)(H,24,25)
InChIKeyRWTQWCKBTDZZPW-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.04
Rot. Bonds7

About 2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid

2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid (PubChem CID 140977661) has the molecular formula C21H17NO3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid
PubChem CID140977661
Molecular FormulaC21H17NO3S2
Molecular Weight395.51 g/mol
Exact Mass395.06
IUPAC Name2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)c1ccccc1SSc1ccccc1
InChIInChI=1S/C21H17NO3S2/c23-20(22-19(21(24)25)15-9-3-1-4-10-15)17-13-7-8-14-18(17)27-26-16-11-5-2-6-12-16/h1-14,19H,(H,22,23)(H,24,25)
InChIKeyRWTQWCKBTDZZPW-UHFFFAOYSA-N
XLogP5.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[carboxy(phenyl)methyl]carbamoyl]benzoic acid
CID 90451481
(2S)-2-[(2,3-dimethylbenzoyl)amino]-2-phenylacetic acid
CID 30123282
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
2-[(2,6-dichlorobenzoyl)amino]-2-phenylacetic acid
CID 43079894
2-[(2,4-dibromobenzoyl)amino]-2-phenylacetic acid
CID 107938463
2-[(2,4-difluorobenzoyl)amino]-2-phenylacetic acid
CID 16771570
2-[(2-hydroxy-5-iodobenzoyl)amino]-2-phenylacetic acid
CID 107731230
(2R)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-phenylacetic acid
CID 62828688
(2S)-2-[(5-chloro-2-methylbenzoyl)amino]-2-phenylacetic acid
CID 104896991
3-methylbutyl (2S)-2-[(2-methylsulfanylbenzoyl)amino]-2-phenylacetate
CID 40566071
2-[(4-bromobenzoyl)amino]-2-phenylacetic acid
CID 16776362
2-[(2-chloro-4-fluorobenzoyl)amino]-2-phenylacetic acid
CID 16771714

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid (CID 140977661) is 2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid is O=C(NC(C(=O)O)c1ccccc1)c1ccccc1SSc1ccccc1.
What is the InChIKey of 2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid?
The InChIKey is RWTQWCKBTDZZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S2/c23-20(22-19(21(24)25)15-9-3-1-4-10-15)17-13-7-8-14-18(17)27-26-16-11-5-2-6-12-16/h1-14,19H,(H,22,23)(H,24,25).
What are the key properties of 2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid?
2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid has a molecular weight of 395.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[2-(phenyldisulfanyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 140977661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).