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

C18H19NO5S — CID 10618584

IUPAC(2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(=O)O
InChIInChI=1S/C18H19NO5S/c1-12(2)17(18(21)22)19-25(23,24)16-9-7-15(8-10-16)14-5-3-13(11-20)4-6-14/h3-12,17,19H,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyZGWIOFHKEXLJPC-KRWDZBQOSA-N
MW361.42 g/mol
LogP2.55
Rot. Bonds7

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

(2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10618584) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10618584
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(=O)O
InChIInChI=1S/C18H19NO5S/c1-12(2)17(18(21)22)19-25(23,24)16-9-7-15(8-10-16)14-5-3-13(11-20)4-6-14/h3-12,17,19H,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyZGWIOFHKEXLJPC-KRWDZBQOSA-N
XLogP2.55
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 10618584) is (2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is ZGWIOFHKEXLJPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12(2)17(18(21)22)19-25(23,24)16-9-7-15(8-10-16)14-5-3-13(11-20)4-6-14/h3-12,17,19H,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-formylphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10618584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).