2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid

C20H24N2O7S — CID 170404596

IUPAC2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(O)NCC(=O)O)cc1
InChIInChI=1S/C20H24N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,18,21-22,25H,12H2,1-3H3,(H,23,24)
InChIKeyCPIHYRUJPHHWIQ-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.10
Rot. Bonds8

About 2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid

2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid (PubChem CID 170404596) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid
PubChem CID170404596
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(O)NCC(=O)O)cc1
InChIInChI=1S/C20H24N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,18,21-22,25H,12H2,1-3H3,(H,23,24)
InChIKeyCPIHYRUJPHHWIQ-UHFFFAOYSA-N
XLogP2.10
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 123690199
sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
CID 22992413
[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 10225728
[4-[[2-[(E)-hydroxyiminomethyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 118010067
2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid
CID 163517045
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CID 43416706
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CID 3862587
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CID 57369946
(2S)-2-[2-(benzenesulfonamido)phenyl]propanoic acid
CID 141071550
N-[2-[2-(1-hydroxyethyl)phenyl]phenyl]-4-methoxybenzenesulfonamide
CID 69255044
2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid
CID 22456238
[4-[[4-(4-methylsulfanylphenyl)-5-phenyl-1,3-thiazol-2-yl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 139660213

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid?
The IUPAC name of 2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid (CID 170404596) is 2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid.
What is the SMILES notation for 2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid?
The canonical SMILES for 2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid is CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid?
The InChIKey is CPIHYRUJPHHWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,18,21-22,25H,12H2,1-3H3,(H,23,24).
What are the key properties of 2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid?
2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid has a molecular weight of 436.49 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid is sourced from PubChem (CID 170404596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).