2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid

C28H32N2O6S — CID 91256188

IUPAC2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid
SMILESCN1C[C@@H](COc2ccc(S(=O)(=O)CCCCNc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIInChI=1S/C28H32N2O6S/c1-30-19-24(36-27-10-3-2-9-26(27)30)20-35-23-11-13-25(14-12-23)37(33,34)16-5-4-15-29-22-8-6-7-21(17-22)18-28(31)32/h2-3,6-14,17,24,29H,4-5,15-16,18-20H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyVCKGJHBWEMGJCF-DEOSSOPVSA-N
MW524.64 g/mol
LogP4.26
Rot. Bonds12

About 2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid

2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid (PubChem CID 91256188) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid
PubChem CID91256188
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC Name2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid
SMILESCN1C[C@@H](COc2ccc(S(=O)(=O)CCCCNc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIInChI=1S/C28H32N2O6S/c1-30-19-24(36-27-10-3-2-9-26(27)30)20-35-23-11-13-25(14-12-23)37(33,34)16-5-4-15-29-22-8-6-7-21(17-22)18-28(31)32/h2-3,6-14,17,24,29H,4-5,15-16,18-20H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyVCKGJHBWEMGJCF-DEOSSOPVSA-N
XLogP4.26
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid (CID 91256188) is 2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid is CN1C[C@@H](COc2ccc(S(=O)(=O)CCCCNc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21.
What is the InChIKey of 2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid?
The InChIKey is VCKGJHBWEMGJCF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-30-19-24(36-27-10-3-2-9-26(27)30)20-35-23-11-13-25(14-12-23)37(33,34)16-5-4-15-29-22-8-6-7-21(17-22)18-28(31)32/h2-3,6-14,17,24,29H,4-5,15-16,18-20H2,1H3,(H,31,32)/t24-/m0/s1.
What are the key properties of 2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid?
2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid has a molecular weight of 524.64 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylbutylamino]phenyl]acetic acid is sourced from PubChem (CID 91256188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).