(2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid

C16H16N2O6S — CID 134149427

IUPAC(2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid
SMILESN[C@H](C(=O)O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H16N2O6S/c17-13(15(19)20)14(16(21)22)18-25(23,24)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14,18H,17H2,(H,19,20)(H,21,22)/t13-,14?/m0/s1
InChIKeyPDTYFUFTPPYALH-LSLKUGRBSA-N
MW364.38 g/mol
LogP0.50
Rot. Bonds7

About (2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid

(2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid (PubChem CID 134149427) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid
PubChem CID134149427
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name(2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid
SMILESN[C@H](C(=O)O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H16N2O6S/c17-13(15(19)20)14(16(21)22)18-25(23,24)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14,18H,17H2,(H,19,20)(H,21,22)/t13-,14?/m0/s1
InChIKeyPDTYFUFTPPYALH-LSLKUGRBSA-N
XLogP0.50
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid?
The IUPAC name of (2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid (CID 134149427) is (2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid is N[C@H](C(=O)O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid?
The InChIKey is PDTYFUFTPPYALH-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H16N2O6S/c17-13(15(19)20)14(16(21)22)18-25(23,24)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14,18H,17H2,(H,19,20)(H,21,22)/t13-,14?/m0/s1.
What are the key properties of (2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid?
(2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid has a molecular weight of 364.38 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(4-phenylphenyl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 134149427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).