2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid

C38H59NO8S — CID 19389130

IUPAC2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2ccccc2S(C)=O)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C38H59NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-45-33-27-32(39(30-37(40)41)31-38(42)43)28-34(29-33)46-25-21-26-47-35-22-18-19-23-36(35)48(2)44/h18-19,22-23,27-29H,3-17,20-21,24-26,30-31H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyMGGXXSIGDGJRMB-UHFFFAOYSA-N
MW689.96 g/mol
LogP8.89
Rot. Bonds30

About 2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid

2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid (PubChem CID 19389130) has the molecular formula C38H59NO8S and a molecular weight of 689.96 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
PubChem CID19389130
Molecular FormulaC38H59NO8S
Molecular Weight689.96 g/mol
Exact Mass689.40
IUPAC Name2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2ccccc2S(C)=O)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C38H59NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-45-33-27-32(39(30-37(40)41)31-38(42)43)28-34(29-33)46-25-21-26-47-35-22-18-19-23-36(35)48(2)44/h18-19,22-23,27-29H,3-17,20-21,24-26,30-31H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyMGGXXSIGDGJRMB-UHFFFAOYSA-N
XLogP8.89
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.96
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
CID 19018977
2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid
CID 19389165
2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid
CID 67847893
2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid
CID 19389022
2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid
CID 19388964
methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
CID 19388997
2-[carboxymethyl-[2-(2-hexoxyanilino)-2-oxoethyl]amino]acetic acid
CID 15949326
2-(N-octoxyanilino)acetic acid
CID 54571565
1-ethyl-2-heptoxybenzene
CID 22723794
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid (CID 19389130) is 2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid is CCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2ccccc2S(C)=O)cc(N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid?
The InChIKey is MGGXXSIGDGJRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-45-33-27-32(39(30-37(40)41)31-38(42)43)28-34(29-33)46-25-21-26-47-35-22-18-19-23-36(35)48(2)44/h18-19,22-23,27-29H,3-17,20-21,24-26,30-31H2,1-2H3,(H,40,41)(H,42,43).
What are the key properties of 2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid?
2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid has a molecular weight of 689.96 g/mol, XLogP of 8.89, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid is sourced from PubChem (CID 19389130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).