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

C14H17NO6S — CID 6936084

IUPAC(2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H17NO6S/c1-9(2)13(14(18)19)15-22(20,21)11-6-3-10(4-7-11)5-8-12(16)17/h3-9,13,15H,1-2H3,(H,16,17)(H,18,19)/b8-5+/t13-/m0/s1
InChIKeyQLQQYAUXJOGXED-LJLILKBBSA-N
MW327.36 g/mol
LogP1.17
Rot. Bonds7

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

(2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 6936084) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is (2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID6936084
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name(2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H17NO6S/c1-9(2)13(14(18)19)15-22(20,21)11-6-3-10(4-7-11)5-8-12(16)17/h3-9,13,15H,1-2H3,(H,16,17)(H,18,19)/b8-5+/t13-/m0/s1
InChIKeyQLQQYAUXJOGXED-LJLILKBBSA-N
XLogP1.17
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 6936084) is (2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is QLQQYAUXJOGXED-LJLILKBBSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-9(2)13(14(18)19)15-22(20,21)11-6-3-10(4-7-11)5-8-12(16)17/h3-9,13,15H,1-2H3,(H,16,17)(H,18,19)/b8-5+/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 327.36 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 6936084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).