(2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid

C18H21NO5S — CID 93216961

IUPAC(2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H21NO5S/c1-12(2)17(18(20)21)19-25(22,23)15-10-8-14(9-11-15)24-16-7-5-4-6-13(16)3/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyVUKVMIVQRIIUCC-QGZVFWFLSA-N
MW363.44 g/mol
LogP3.17
Rot. Bonds7

About (2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid (PubChem CID 93216961) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid
PubChem CID93216961
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name(2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H21NO5S/c1-12(2)17(18(20)21)19-25(22,23)15-10-8-14(9-11-15)24-16-7-5-4-6-13(16)3/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyVUKVMIVQRIIUCC-QGZVFWFLSA-N
XLogP3.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136
2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]propanoate
CID 4124714
(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
4-(2-methylphenoxy)-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzenesulfonamide
CID 121177004
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110806
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2R)-2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]propanoate
CID 7045621
4-(2-methylphenoxy)-N-(2-phenylethyl)benzenesulfonamide
CID 3518199
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid (CID 93216961) is (2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid is Cc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid?
The InChIKey is VUKVMIVQRIIUCC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12(2)17(18(20)21)19-25(22,23)15-10-8-14(9-11-15)24-16-7-5-4-6-13(16)3/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid has a molecular weight of 363.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 93216961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).