(2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid

C24H32N2O5S2 — CID 57235531

IUPAC(2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
SMILESCc1cccc(Sc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@H](C(=O)O)C(C)C)cc2)c1
InChIInChI=1S/C24H32N2O5S2/c1-18(2)23(24(27)28)26(12-11-25-13-15-31-16-14-25)33(29,30)22-9-7-20(8-10-22)32-21-6-4-5-19(3)17-21/h4-10,17-18,23H,11-16H2,1-3H3,(H,27,28)/t23-/m0/s1
InChIKeyCRKJNCKVQCZDSP-QHCPKHFHSA-N
MW492.66 g/mol
LogP3.58
Rot. Bonds10

About (2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid

(2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid (PubChem CID 57235531) has the molecular formula C24H32N2O5S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
PubChem CID57235531
Molecular FormulaC24H32N2O5S2
Molecular Weight492.66 g/mol
Exact Mass492.18
IUPAC Name(2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
SMILESCc1cccc(Sc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@H](C(=O)O)C(C)C)cc2)c1
InChIInChI=1S/C24H32N2O5S2/c1-18(2)23(24(27)28)26(12-11-25-13-15-31-16-14-25)33(29,30)22-9-7-20(8-10-22)32-21-6-4-5-19(3)17-21/h4-10,17-18,23H,11-16H2,1-3H3,(H,27,28)/t23-/m0/s1
InChIKeyCRKJNCKVQCZDSP-QHCPKHFHSA-N
XLogP3.58
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid (CID 57235531) is (2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid is Cc1cccc(Sc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@H](C(=O)O)C(C)C)cc2)c1.
What is the InChIKey of (2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid?
The InChIKey is CRKJNCKVQCZDSP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H32N2O5S2/c1-18(2)23(24(27)28)26(12-11-25-13-15-31-16-14-25)33(29,30)22-9-7-20(8-10-22)32-21-6-4-5-19(3)17-21/h4-10,17-18,23H,11-16H2,1-3H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid?
(2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid has a molecular weight of 492.66 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid is sourced from PubChem (CID 57235531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).