2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid

C40H67NO8 — CID 19389037

IUPAC2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCC)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C40H67NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-48-39(46)34-29-35(31-36(30-34)41(32-37(42)43)33-38(44)45)40(47)49-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28,32-33H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyWNOMUEFLIQQXMW-UHFFFAOYSA-N
MW689.98 g/mol
LogP10.38
Rot. Bonds33

About 2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid

2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid (PubChem CID 19389037) has the molecular formula C40H67NO8 and a molecular weight of 689.98 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid
PubChem CID19389037
Molecular FormulaC40H67NO8
Molecular Weight689.98 g/mol
Exact Mass689.49
IUPAC Name2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCC)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C40H67NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-48-39(46)34-29-35(31-36(30-34)41(32-37(42)43)33-38(44)45)40(47)49-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28,32-33H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyWNOMUEFLIQQXMW-UHFFFAOYSA-N
XLogP10.38
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.98
LogP ≤ 510.38
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

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid
CID 67786735
2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid
CID 19389165
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
decyl 3,5-diaminobenzoate
CID 22501528
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
hexyl benzoate
CID 23235
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid (CID 19389037) is 2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid is CCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCC)cc(N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid?
The InChIKey is WNOMUEFLIQQXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H67NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-48-39(46)34-29-35(31-36(30-34)41(32-37(42)43)33-38(44)45)40(47)49-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28,32-33H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid?
2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid has a molecular weight of 689.98 g/mol, XLogP of 10.38, 33 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid is sourced from PubChem (CID 19389037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).