2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C21H31NO9S — CID 57367964

IUPAC2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCC(SCCN(C)C)(C(=O)O)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H23NO2S.C6H8O7/c1-4-10-15(14(17)18,19-12-11-16(2)3)13-8-6-5-7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,4,10-12H2,1-3H3,(H,17,18);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFLDTXTQEYCXDAH-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.81
Rot. Bonds13

About 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 57367964) has the molecular formula C21H31NO9S and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID57367964
Molecular FormulaC21H31NO9S
Molecular Weight473.54 g/mol
Exact Mass473.17
IUPAC Name2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCC(SCCN(C)C)(C(=O)O)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H23NO2S.C6H8O7/c1-4-10-15(14(17)18,19-12-11-16(2)3)13-8-6-5-7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,4,10-12H2,1-3H3,(H,17,18);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFLDTXTQEYCXDAH-UHFFFAOYSA-N
XLogP1.81
TPSA172.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoate
CID 57359331
2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium
CID 146567455
N,N-dimethylhexadecan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 88686314
2-butyl-2-phenylpentanedioic acid
CID 67892428
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
N,N-dibutylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87904249
bis(diphenylphosphane);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172800444
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 159792063
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
2-(dimethylamino)-2,2-diphenylacetic acid
CID 175762255
furan-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 53249398
2-[ethyl(methyl)amino]-2-phenylpentanoic acid
CID 114992182

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 57367964) is 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCC(SCCN(C)C)(C(=O)O)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FLDTXTQEYCXDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S.C6H8O7/c1-4-10-15(14(17)18,19-12-11-16(2)3)13-8-6-5-7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,4,10-12H2,1-3H3,(H,17,18);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 473.54 g/mol, XLogP of 1.81, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylpentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 57367964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).