9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid

C15H29NO4 — CID 167679517

IUPAC9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid
SMILESC[C@@H](CCC(N)=O)COCCCCCCCCC(=O)O
InChIInChI=1S/C15H29NO4/c1-13(9-10-14(16)17)12-20-11-7-5-3-2-4-6-8-15(18)19/h13H,2-12H2,1H3,(H2,16,17)(H,18,19)/t13-/m0/s1
InChIKeyVHVVHVWPJAWFOA-ZDUSSCGKSA-N
MW287.40 g/mol
LogP2.72
Rot. Bonds14

About 9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid

9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid (PubChem CID 167679517) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid.

Molecular Properties

Compound Name9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid
PubChem CID167679517
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid
SMILESC[C@@H](CCC(N)=O)COCCCCCCCCC(=O)O
InChIInChI=1S/C15H29NO4/c1-13(9-10-14(16)17)12-20-11-7-5-3-2-4-6-8-15(18)19/h13H,2-12H2,1H3,(H2,16,17)(H,18,19)/t13-/m0/s1
InChIKeyVHVVHVWPJAWFOA-ZDUSSCGKSA-N
XLogP2.72
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]decanoic acid
CID 155189688
19-methylheptatriacontanedioic acid
CID 141009772
21-methyldotetracontanediamide
CID 87333254
34-amino-34-oxotetratriacontanoic acid
CID 139682719
24-amino-24-oxotetracosanoic acid
CID 139682769
4-methylhexadecanedioic acid;dihydrochloride
CID 89463142
8-(3-carboxypropoxy)octanoic acid
CID 154155651
6-(2-butyloctoxy)hexanamide
CID 175423769
5-(2-hydroxyheptadecoxy)pentanoic acid
CID 139709374
4-[2-(2-methyldecoxy)ethoxy]-4-oxobutanoic acid
CID 157076376
3-methylicosanedioic acid
CID 87117627
15-pentoxypentadecanoic acid
CID 89280169

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid?
The IUPAC name of 9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid (CID 167679517) is 9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid.
What is the SMILES notation for 9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid?
The canonical SMILES for 9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid is C[C@@H](CCC(N)=O)COCCCCCCCCC(=O)O.
What is the InChIKey of 9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid?
The InChIKey is VHVVHVWPJAWFOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H29NO4/c1-13(9-10-14(16)17)12-20-11-7-5-3-2-4-6-8-15(18)19/h13H,2-12H2,1H3,(H2,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of 9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid?
9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid has a molecular weight of 287.40 g/mol, XLogP of 2.72, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid is sourced from PubChem (CID 167679517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).