2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid

C21H41NO5 — CID 20563067

IUPAC2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid
SMILESCCCCCCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C21H41NO5/c1-3-4-5-6-9-12-15-21(2,27)16-17-22-18(20(25)26)13-10-7-8-11-14-19(23)24/h18,22,27H,3-17H2,1-2H3,(H,23,24)(H,25,26)
InChIKeySXCBUSQBGLEKRE-UHFFFAOYSA-N
MW387.56 g/mol
LogP4.35
Rot. Bonds19

About 2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid

2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid (PubChem CID 20563067) has the molecular formula C21H41NO5 and a molecular weight of 387.56 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid
PubChem CID20563067
Molecular FormulaC21H41NO5
Molecular Weight387.56 g/mol
Exact Mass387.30
IUPAC Name2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid
SMILESCCCCCCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C21H41NO5/c1-3-4-5-6-9-12-15-21(2,27)16-17-22-18(20(25)26)13-10-7-8-11-14-19(23)24/h18,22,27H,3-17H2,1-2H3,(H,23,24)(H,25,26)
InChIKeySXCBUSQBGLEKRE-UHFFFAOYSA-N
XLogP4.35
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.35
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-methylundecyl)amino]nonanedioic acid?
The IUPAC name of 2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid (CID 20563067) is 2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid.
What is the SMILES notation for 2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid?
The canonical SMILES for 2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid is CCCCCCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid?
The InChIKey is SXCBUSQBGLEKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO5/c1-3-4-5-6-9-12-15-21(2,27)16-17-22-18(20(25)26)13-10-7-8-11-14-19(23)24/h18,22,27H,3-17H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid?
2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid has a molecular weight of 387.56 g/mol, XLogP of 4.35, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methylundecyl)amino]nonanedioic acid is sourced from PubChem (CID 20563067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).