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

C18H21NO6S — CID 44669136

IUPAC2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H21NO6S/c1-12(2)17(18(20)21)19-26(22,23)14-10-8-13(9-11-14)25-16-7-5-4-6-15(16)24-3/h4-12,17,19H,1-3H3,(H,20,21)
InChIKeyXVRJYMMZMYYTEE-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.88
Rot. Bonds8

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

2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 44669136) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID44669136
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H21NO6S/c1-12(2)17(18(20)21)19-26(22,23)14-10-8-13(9-11-14)25-16-7-5-4-6-15(16)24-3/h4-12,17,19H,1-3H3,(H,20,21)
InChIKeyXVRJYMMZMYYTEE-UHFFFAOYSA-N
XLogP2.88
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 93216961
(2R)-2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]propanoate
CID 7045621
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid
CID 58959607
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964
2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid
CID 119358741
2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 175248368
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110806
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 44669136) is 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid is COc1ccccc1Oc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is XVRJYMMZMYYTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-12(2)17(18(20)21)19-26(22,23)14-10-8-13(9-11-14)25-16-7-5-4-6-15(16)24-3/h4-12,17,19H,1-3H3,(H,20,21).
What are the key properties of 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 379.43 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 44669136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).