(2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

C17H20N2O4S — CID 10569743

IUPAC(2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1)C(=O)O
InChIInChI=1S/C17H20N2O4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,18H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyLKVAANCBUJLQIE-INIZCTEOSA-N
MW348.42 g/mol
LogP2.32
Rot. Bonds6

About (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10569743) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10569743
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1)C(=O)O
InChIInChI=1S/C17H20N2O4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,18H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyLKVAANCBUJLQIE-INIZCTEOSA-N
XLogP2.32
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 10569743) is (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is LKVAANCBUJLQIE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,18H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 348.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10569743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).