(3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid

C20H23NO6S — CID 23645973

IUPAC(3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESCCC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1
InChIInChI=1S/C20H23NO6S/c1-3-14(2)15-8-10-17(11-9-15)27-18-6-4-5-7-19(18)28(25,26)21-16(13-22)12-20(23)24/h4-11,13-14,16,21H,3,12H2,1-2H3,(H,23,24)/t14?,16-/m0/s1
InChIKeyUNMXZMXSKXKBNS-WMCAAGNKSA-N
MW405.47 g/mol
LogP3.31
Rot. Bonds10

About (3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid

(3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 23645973) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is (3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
PubChem CID23645973
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESCCC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1
InChIInChI=1S/C20H23NO6S/c1-3-14(2)15-8-10-17(11-9-15)27-18-6-4-5-7-19(18)28(25,26)21-16(13-22)12-20(23)24/h4-11,13-14,16,21H,3,12H2,1-2H3,(H,23,24)/t14?,16-/m0/s1
InChIKeyUNMXZMXSKXKBNS-WMCAAGNKSA-N
XLogP3.31
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.31
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)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid (CID 23645973) is (3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid is CCC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
The InChIKey is UNMXZMXSKXKBNS-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-3-14(2)15-8-10-17(11-9-15)27-18-6-4-5-7-19(18)28(25,26)21-16(13-22)12-20(23)24/h4-11,13-14,16,21H,3,12H2,1-2H3,(H,23,24)/t14?,16-/m0/s1.
What are the key properties of (3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
(3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 405.47 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-butan-2-ylphenoxy)phenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 23645973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).