4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid

C19H20N2O5SSe — CID 18604970

IUPAC4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid
SMILESCC(C)(S[Se]c1ccccc1C(=O)Nc1ccc(C(=O)O)cc1)[C@@H](N)C(=O)O
InChIInChI=1S/C19H20N2O5SSe/c1-19(2,15(20)18(25)26)27-28-14-6-4-3-5-13(14)16(22)21-12-9-7-11(8-10-12)17(23)24/h3-10,15H,20H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyHPMCYHBOGAETKE-HNNXBMFYSA-N
MW467.41 g/mol
LogP1.81
Rot. Bonds8

About 4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid

4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid (PubChem CID 18604970) has the molecular formula C19H20N2O5SSe and a molecular weight of 467.41 g/mol. Its IUPAC name is 4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid
PubChem CID18604970
Molecular FormulaC19H20N2O5SSe
Molecular Weight467.41 g/mol
Exact Mass468.03
IUPAC Name4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid
SMILESCC(C)(S[Se]c1ccccc1C(=O)Nc1ccc(C(=O)O)cc1)[C@@H](N)C(=O)O
InChIInChI=1S/C19H20N2O5SSe/c1-19(2,15(20)18(25)26)27-28-14-6-4-3-5-13(14)16(22)21-12-9-7-11(8-10-12)17(23)24/h3-10,15H,20H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyHPMCYHBOGAETKE-HNNXBMFYSA-N
XLogP1.81
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid with MolForge

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Related Compounds

methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate
CID 18604982
(2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoic acid
CID 18604983
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
4-[(2-acetamidobenzoyl)amino]benzoic acid
CID 3729274
ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride
CID 53239430
4-[[2-(propanoylamino)benzoyl]amino]benzoic acid
CID 2232955
N-phenyl-2-[2-(phenylcarbamoyl)phenyl]selanyloxyselanylbenzamide
CID 139266638
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
trimethyl-[2-(phenylcarbamoyl)phenyl]phosphanium
CID 102451163
2-hydroperoxyselanyl-N-phenylbenzamide
CID 101103124
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid (CID 18604970) is 4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid is CC(C)(S[Se]c1ccccc1C(=O)Nc1ccc(C(=O)O)cc1)[C@@H](N)C(=O)O.
What is the InChIKey of 4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid?
The InChIKey is HPMCYHBOGAETKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O5SSe/c1-19(2,15(20)18(25)26)27-28-14-6-4-3-5-13(14)16(22)21-12-9-7-11(8-10-12)17(23)24/h3-10,15H,20H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of 4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid?
4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid has a molecular weight of 467.41 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid is sourced from PubChem (CID 18604970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).