3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid

C22H33NO6 — CID 58596464

IUPAC3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid
SMILESCCCCCCCCc1ccc(CNC(CC(=O)O)(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C22H33NO6/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-22(13-19(24)25,14-20(26)27)15-21(28)29/h9-12,23H,2-8,13-16H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyOVBFNTJZRHFLRH-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.84
Rot. Bonds16

About 3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid

3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid (PubChem CID 58596464) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid
PubChem CID58596464
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid
SMILESCCCCCCCCc1ccc(CNC(CC(=O)O)(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C22H33NO6/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-22(13-19(24)25,14-20(26)27)15-21(28)29/h9-12,23H,2-8,13-16H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyOVBFNTJZRHFLRH-UHFFFAOYSA-N
XLogP3.84
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-3-[(4-pentylphenyl)sulfonylamino]hexanoic acid
CID 90083499
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3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
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3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344
4-(4-dodecylphenyl)benzoic acid
CID 3092136
hydroxy-[1-hydroxy-2-[(4-octylphenyl)methylamino]butan-2-yl]-oxophosphanium
CID 69225549
(4-butylphenyl)methylcarbamic acid
CID 22507604
1-butyl-4-nonylbenzene
CID 59545302
4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
CID 84556982
N-methyl-1-(4-octylphenyl)methanamine;hydrochloride
CID 173405325
2-fluoroacetic acid;nonylbenzene
CID 162096715

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid?
The IUPAC name of 3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid (CID 58596464) is 3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid.
What is the SMILES notation for 3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid?
The canonical SMILES for 3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid is CCCCCCCCc1ccc(CNC(CC(=O)O)(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid?
The InChIKey is OVBFNTJZRHFLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)16-23-22(13-19(24)25,14-20(26)27)15-21(28)29/h9-12,23H,2-8,13-16H2,1H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid?
3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid has a molecular weight of 407.51 g/mol, XLogP of 3.84, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-3-[(4-octylphenyl)methylamino]pentanedioic acid is sourced from PubChem (CID 58596464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).