(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid

C13H23NO5 — CID 87093144

IUPAC(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
SMILESCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C13H23NO5/c1-2-3-4-5-6-7-12(17)19-13(18)10(14)8-9-11(15)16/h10H,2-9,14H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyMKLBZEFCSOAOQB-JTQLQIEISA-N
MW273.33 g/mol
LogP1.61
Rot. Bonds10

About (4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid

(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid (PubChem CID 87093144) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
PubChem CID87093144
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
SMILESCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C13H23NO5/c1-2-3-4-5-6-7-12(17)19-13(18)10(14)8-9-11(15)16/h10H,2-9,14H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyMKLBZEFCSOAOQB-JTQLQIEISA-N
XLogP1.61
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
CID 87706708
4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
CID 175438764
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 126494554
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol
CID 174825691
4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 89414415
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid (CID 87093144) is (4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid is CCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid?
The InChIKey is MKLBZEFCSOAOQB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-12(17)19-13(18)10(14)8-9-11(15)16/h10H,2-9,14H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid?
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid has a molecular weight of 273.33 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid is sourced from PubChem (CID 87093144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).