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

C19H37NO5 — CID 20563106

IUPAC2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid
SMILESCCCCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C19H37NO5/c1-3-4-5-10-13-19(2,25)14-15-20-16(18(23)24)11-8-6-7-9-12-17(21)22/h16,20,25H,3-15H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyDMCVJRSODNTINI-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.57
Rot. Bonds17

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

2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid (PubChem CID 20563106) has the molecular formula C19H37NO5 and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid
PubChem CID20563106
Molecular FormulaC19H37NO5
Molecular Weight359.51 g/mol
Exact Mass359.27
IUPAC Name2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid
SMILESCCCCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C19H37NO5/c1-3-4-5-10-13-19(2,25)14-15-20-16(18(23)24)11-8-6-7-9-12-17(21)22/h16,20,25H,3-15H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyDMCVJRSODNTINI-UHFFFAOYSA-N
XLogP3.57
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.57
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]nonanedioic acid?
The IUPAC name of 2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid (CID 20563106) is 2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid.
What is the SMILES notation for 2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid?
The canonical SMILES for 2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid is CCCCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid?
The InChIKey is DMCVJRSODNTINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO5/c1-3-4-5-10-13-19(2,25)14-15-20-16(18(23)24)11-8-6-7-9-12-17(21)22/h16,20,25H,3-15H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid?
2-[(3-hydroxy-3-methylnonyl)amino]nonanedioic acid has a molecular weight of 359.51 g/mol, XLogP of 3.57, 17 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]nonanedioic acid is sourced from PubChem (CID 20563106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).