2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid

C20H39NO5 — CID 20563077

IUPAC2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid
SMILESCCCCCCC(C)(O)CCNC(CCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C20H39NO5/c1-3-4-5-11-14-20(2,26)15-16-21-17(19(24)25)12-9-7-6-8-10-13-18(22)23/h17,21,26H,3-16H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPPPAAHUCYIRXIL-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.96
Rot. Bonds18

About 2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid

2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid (PubChem CID 20563077) has the molecular formula C20H39NO5 and a molecular weight of 373.53 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid
PubChem CID20563077
Molecular FormulaC20H39NO5
Molecular Weight373.53 g/mol
Exact Mass373.28
IUPAC Name2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid
SMILESCCCCCCC(C)(O)CCNC(CCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C20H39NO5/c1-3-4-5-11-14-20(2,26)15-16-21-17(19(24)25)12-9-7-6-8-10-13-18(22)23/h17,21,26H,3-16H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPPPAAHUCYIRXIL-UHFFFAOYSA-N
XLogP3.96
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid?
The IUPAC name of 2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid (CID 20563077) is 2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid.
What is the SMILES notation for 2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid?
The canonical SMILES for 2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid is CCCCCCC(C)(O)CCNC(CCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid?
The InChIKey is PPPAAHUCYIRXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO5/c1-3-4-5-11-14-20(2,26)15-16-21-17(19(24)25)12-9-7-6-8-10-13-18(22)23/h17,21,26H,3-16H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid?
2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid has a molecular weight of 373.53 g/mol, XLogP of 3.96, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methylnonyl)amino]decanedioic acid is sourced from PubChem (CID 20563077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).