(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid

C21H24FNO7S2 — CID 57264193

IUPAC(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid
SMILESCOC(=O)CCSC(C)(C)[C@@H](NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C21H24FNO7S2/c1-21(2,31-13-12-18(24)29-3)19(20(25)26)23-32(27,28)17-10-8-16(9-11-17)30-15-6-4-14(22)5-7-15/h4-11,19,23H,12-13H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyIJUNEFKYCJHJQF-IBGZPJMESA-N
MW485.56 g/mol
LogP3.42
Rot. Bonds11

About (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid

(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid (PubChem CID 57264193) has the molecular formula C21H24FNO7S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid
PubChem CID57264193
Molecular FormulaC21H24FNO7S2
Molecular Weight485.56 g/mol
Exact Mass485.10
IUPAC Name(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid
SMILESCOC(=O)CCSC(C)(C)[C@@H](NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C21H24FNO7S2/c1-21(2,31-13-12-18(24)29-3)19(20(25)26)23-32(27,28)17-10-8-16(9-11-17)30-15-6-4-14(22)5-7-15/h4-11,19,23H,12-13H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyIJUNEFKYCJHJQF-IBGZPJMESA-N
XLogP3.42
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[4-(4-methylphenoxy)phenyl]sulfonylamino]-3-(pyridin-2-ylmethylsulfanyl)butanoic acid
CID 70063504
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 67605192
methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
(3R)-3-[(2-ethoxy-2-oxoethyl)amino]-3-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-methoxy-2,2-dimethyl-4-oxobutanoic acid
CID 91532048
4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide
CID 21078753
(2R)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 124548460
2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate
CID 6935683
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid (CID 57264193) is (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid is COC(=O)CCSC(C)(C)[C@@H](NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is IJUNEFKYCJHJQF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24FNO7S2/c1-21(2,31-13-12-18(24)29-3)19(20(25)26)23-32(27,28)17-10-8-16(9-11-17)30-15-6-4-14(22)5-7-15/h4-11,19,23H,12-13H2,1-3H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid?
(2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid has a molecular weight of 485.56 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 57264193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).