(2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid

C38H57N3O6 — CID 102430344

IUPAC(2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid
SMILESCCCCCCCCCCc1ccc(/N=N/c2ccc(OCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C38H57N3O6/c1-2-3-4-5-6-9-12-15-18-31-20-22-32(23-21-31)40-41-33-24-26-34(27-25-33)47-30-17-14-11-8-7-10-13-16-19-36(42)39-35(38(45)46)28-29-37(43)44/h20-27,35H,2-19,28-30H2,1H3,(H,39,42)(H,43,44)(H,45,46)/b41-40+/t35-/m1/s1
InChIKeyVXDSYAGASMWZIX-BYDKNCITSA-N
MW651.89 g/mol
LogP10.11
Rot. Bonds28

About (2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid

(2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid (PubChem CID 102430344) has the molecular formula C38H57N3O6 and a molecular weight of 651.89 g/mol. Its IUPAC name is (2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid
PubChem CID102430344
Molecular FormulaC38H57N3O6
Molecular Weight651.89 g/mol
Exact Mass651.42
IUPAC Name(2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid
SMILESCCCCCCCCCCc1ccc(/N=N/c2ccc(OCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C38H57N3O6/c1-2-3-4-5-6-9-12-15-18-31-20-22-32(23-21-31)40-41-33-24-26-34(27-25-33)47-30-17-14-11-8-7-10-13-16-19-36(42)39-35(38(45)46)28-29-37(43)44/h20-27,35H,2-19,28-30H2,1H3,(H,39,42)(H,43,44)(H,45,46)/b41-40+/t35-/m1/s1
InChIKeyVXDSYAGASMWZIX-BYDKNCITSA-N
XLogP10.11
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.89
LogP ≤ 510.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
CID 102039493
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
CID 142737188
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid (CID 102430344) is (2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid is CCCCCCCCCCc1ccc(/N=N/c2ccc(OCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid?
The InChIKey is VXDSYAGASMWZIX-BYDKNCITSA-N. The full InChI is InChI=1S/C38H57N3O6/c1-2-3-4-5-6-9-12-15-18-31-20-22-32(23-21-31)40-41-33-24-26-34(27-25-33)47-30-17-14-11-8-7-10-13-16-19-36(42)39-35(38(45)46)28-29-37(43)44/h20-27,35H,2-19,28-30H2,1H3,(H,39,42)(H,43,44)(H,45,46)/b41-40+/t35-/m1/s1.
What are the key properties of (2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid?
(2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid has a molecular weight of 651.89 g/mol, XLogP of 10.11, 28 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid is sourced from PubChem (CID 102430344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).