2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid

C18H23NO6S — CID 144999377

IUPAC2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid
SMILESCC(C)(C(=O)c1ccc(SC(CC(=O)O)C(=O)O)cc1)N1CCOCC1
InChIInChI=1S/C18H23NO6S/c1-18(2,19-7-9-25-10-8-19)16(22)12-3-5-13(6-4-12)26-14(17(23)24)11-15(20)21/h3-6,14H,7-11H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyAMRVOBURKRDNNM-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.00
Rot. Bonds8

About 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid

2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid (PubChem CID 144999377) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid
PubChem CID144999377
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid
SMILESCC(C)(C(=O)c1ccc(SC(CC(=O)O)C(=O)O)cc1)N1CCOCC1
InChIInChI=1S/C18H23NO6S/c1-18(2,19-7-9-25-10-8-19)16(22)12-3-5-13(6-4-12)26-14(17(23)24)11-15(20)21/h3-6,14H,7-11H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyAMRVOBURKRDNNM-UHFFFAOYSA-N
XLogP2.00
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
CID 87506630
lithium;1-(4-ethylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one;hydroxide
CID 165164955
1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879444
2-methyl-2-morpholin-4-yl-1-[4-(1-phenylethenylsulfanyl)phenyl]propan-1-one
CID 18755073
1-(4-benzylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 139636623
2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
CID 18755071
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311
2-methyl-2-morpholin-4-yl-1-[4-(3-trimethoxysilylpropylsulfanyl)phenyl]propan-1-one
CID 58085412
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 23325645
2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylbutan-1-one
CID 15702405
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid?
The IUPAC name of 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid (CID 144999377) is 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid.
What is the SMILES notation for 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid?
The canonical SMILES for 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid is CC(C)(C(=O)c1ccc(SC(CC(=O)O)C(=O)O)cc1)N1CCOCC1.
What is the InChIKey of 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid?
The InChIKey is AMRVOBURKRDNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-18(2,19-7-9-25-10-8-19)16(22)12-3-5-13(6-4-12)26-14(17(23)24)11-15(20)21/h3-6,14H,7-11H2,1-2H3,(H,20,21)(H,23,24).
What are the key properties of 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid?
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid has a molecular weight of 381.45 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid is sourced from PubChem (CID 144999377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).