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

C18H21NO5S — CID 10570702

IUPAC(2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C18H21NO5S/c1-12(2)17(18(20)21)19-25(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyMDWFJTBWOFNAQX-KRWDZBQOSA-N
MW363.44 g/mol
LogP2.75
Rot. Bonds7

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

(2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10570702) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10570702
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name(2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C18H21NO5S/c1-12(2)17(18(20)21)19-25(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyMDWFJTBWOFNAQX-KRWDZBQOSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid (CID 10570702) is (2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is MDWFJTBWOFNAQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12(2)17(18(20)21)19-25(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.75, 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-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10570702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).