2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid

C23H42N2O7 — CID 51350167

IUPAC2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)NC(CCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C23H42N2O7/c1-2-3-4-5-6-7-8-9-10-17-32-21(27)16-12-15-20(26)25-19(23(30)31)14-11-13-18(24)22(28)29/h18-19H,2-17,24H2,1H3,(H,25,26)(H,28,29)(H,30,31)
InChIKeyCVOQTHOVGZJWLS-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.38
Rot. Bonds21

About 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid

2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid (PubChem CID 51350167) has the molecular formula C23H42N2O7 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid.

Molecular Properties

Compound Name2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid
PubChem CID51350167
Molecular FormulaC23H42N2O7
Molecular Weight458.60 g/mol
Exact Mass458.30
IUPAC Name2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)NC(CCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C23H42N2O7/c1-2-3-4-5-6-7-8-9-10-17-32-21(27)16-12-15-20(26)25-19(23(30)31)14-11-13-18(24)22(28)29/h18-19H,2-17,24H2,1H3,(H,25,26)(H,28,29)(H,30,31)
InChIKeyCVOQTHOVGZJWLS-UHFFFAOYSA-N
XLogP3.38
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

L-Ala-Gamma-D-Glu-Meso-Diaminopimelic Acid
CID 25203562
Pimelautide
CID 70697634
Palmitoyl myristyl serinate
CID 54485594
FK 565
CID 115204
N-Palmitoyl glutamine
CID 52922071
(R)-2-Amino-6-((R)-4-carboxy-4-dodecanamidobutanamido)hexanoic Acid
CID 51349609
(S)-6-Amino-2-((R)-4-carboxy-4-dodecanamidobutanamido)hexanoic Acid
CID 51349747
(S)-2-Amino-6-((R)-4-carboxy-4-dodecanamidobutanamido)hexanoic Acid
CID 51349749
2-Amino-6-((R)-4-carboxy-4-(dioctylamino)butanamido)heptanedioic Acid
CID 51349877
2-Amino-6-((R)-4-carboxy-4-(didodecylamino)butanamido)heptanedioic Acid
CID 51349879
2-Amino-6-((R)-4-carboxy-4-(dihexadecylamino)butanamido)heptanedioic Acid
CID 51349881
2-((R)-4-Carboxy-4-dodecanamidobutanamido)-6-guanidinoheptanedioic Acid
CID 51349883

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid?
The IUPAC name of 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid (CID 51350167) is 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid.
What is the SMILES notation for 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid?
The canonical SMILES for 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid is CCCCCCCCCCCOC(=O)CCCC(=O)NC(CCCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid?
The InChIKey is CVOQTHOVGZJWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O7/c1-2-3-4-5-6-7-8-9-10-17-32-21(27)16-12-15-20(26)25-19(23(30)31)14-11-13-18(24)22(28)29/h18-19H,2-17,24H2,1H3,(H,25,26)(H,28,29)(H,30,31).
What are the key properties of 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid?
2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid has a molecular weight of 458.60 g/mol, XLogP of 3.38, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(5-oxo-5-undecoxypentanoyl)amino]heptanedioic acid is sourced from PubChem (CID 51350167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).