(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid

C19H21NO6S — CID 15888286

IUPAC(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc(C)c1C
InChIInChI=1S/C19H21NO6S/c1-12-8-16(9-13(2)14(12)3)26-17-6-4-5-7-18(17)27(24,25)20-15(11-21)10-19(22)23/h4-9,11,15,20H,10H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyOZXOKRAILMZDOL-HNNXBMFYSA-N
MW391.45 g/mol
LogP2.72
Rot. Bonds8

About (3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid

(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid (PubChem CID 15888286) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
PubChem CID15888286
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc(C)c1C
InChIInChI=1S/C19H21NO6S/c1-12-8-16(9-13(2)14(12)3)26-17-6-4-5-7-18(17)27(24,25)20-15(11-21)10-19(22)23/h4-9,11,15,20H,10H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyOZXOKRAILMZDOL-HNNXBMFYSA-N
XLogP2.72
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid (CID 15888286) is (3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid is Cc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc(C)c1C.
What is the InChIKey of (3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid?
The InChIKey is OZXOKRAILMZDOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-12-8-16(9-13(2)14(12)3)26-17-6-4-5-7-18(17)27(24,25)20-15(11-21)10-19(22)23/h4-9,11,15,20H,10H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid?
(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid has a molecular weight of 391.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 15888286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).