[2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate

C17H19N3O5S — CID 90694421

IUPAC[2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate
SMILESNc1ccc(S(=O)(=O)C(N)C(=O)OC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C17H19N3O5S/c18-12-6-8-13(9-7-12)26(23,24)15(20)17(22)25-16(21)14(19)10-11-4-2-1-3-5-11/h1-9,14-15H,10,18-20H2/t14-,15?/m0/s1
InChIKeyHUUZDCLMALSJBO-MLCCFXAWSA-N
MW377.42 g/mol
LogP-0.03
Rot. Bonds6

About [2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate

[2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 90694421) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is [2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate
PubChem CID90694421
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name[2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate
SMILESNc1ccc(S(=O)(=O)C(N)C(=O)OC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C17H19N3O5S/c18-12-6-8-13(9-7-12)26(23,24)15(20)17(22)25-16(21)14(19)10-11-4-2-1-3-5-11/h1-9,14-15H,10,18-20H2/t14-,15?/m0/s1
InChIKeyHUUZDCLMALSJBO-MLCCFXAWSA-N
XLogP-0.03
TPSA155.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate (CID 90694421) is [2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate is Nc1ccc(S(=O)(=O)C(N)C(=O)OC(=O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of [2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate?
The InChIKey is HUUZDCLMALSJBO-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H19N3O5S/c18-12-6-8-13(9-7-12)26(23,24)15(20)17(22)25-16(21)14(19)10-11-4-2-1-3-5-11/h1-9,14-15H,10,18-20H2/t14-,15?/m0/s1.
What are the key properties of [2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate?
[2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 377.42 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(4-aminophenyl)sulfonylacetyl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 90694421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).