(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid

C22H37NO7 — CID 67919886

IUPAC(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCC(OC(=O)[C@@H](N)CCC(=O)O)C1=CC(=O)OC1O
InChIInChI=1S/C22H37NO7/c1-2-3-4-5-6-7-8-9-10-11-12-18(16-15-20(26)30-21(16)27)29-22(28)17(23)13-14-19(24)25/h15,17-18,21,27H,2-14,23H2,1H3,(H,24,25)/t17-,18?,21?/m0/s1
InChIKeyXBURCNBIEHAYQU-XPQZIERPSA-N
MW427.54 g/mol
LogP3.20
Rot. Bonds17

About (4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid

(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid (PubChem CID 67919886) has the molecular formula C22H37NO7 and a molecular weight of 427.54 g/mol. Its IUPAC name is (4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid
PubChem CID67919886
Molecular FormulaC22H37NO7
Molecular Weight427.54 g/mol
Exact Mass427.26
IUPAC Name(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCC(OC(=O)[C@@H](N)CCC(=O)O)C1=CC(=O)OC1O
InChIInChI=1S/C22H37NO7/c1-2-3-4-5-6-7-8-9-10-11-12-18(16-15-20(26)30-21(16)27)29-22(28)17(23)13-14-19(24)25/h15,17-18,21,27H,2-14,23H2,1H3,(H,24,25)/t17-,18?,21?/m0/s1
InChIKeyXBURCNBIEHAYQU-XPQZIERPSA-N
XLogP3.20
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate
CID 86748445
methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate
CID 70364711
(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid
CID 131716961
N,N'-bis[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl]pentanediamide
CID 67781513
[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate
CID 54173958
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid
CID 87606418
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
sodium;(4S)-4-amino-5-dodecoxy-5-oxopentanoic acid;hydride
CID 174776148
4-aminoicosanoic acid
CID 57269724
4-aminooctadecanoic acid
CID 154390224

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid (CID 67919886) is (4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid is CCCCCCCCCCCCC(OC(=O)[C@@H](N)CCC(=O)O)C1=CC(=O)OC1O.
What is the InChIKey of (4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid?
The InChIKey is XBURCNBIEHAYQU-XPQZIERPSA-N. The full InChI is InChI=1S/C22H37NO7/c1-2-3-4-5-6-7-8-9-10-11-12-18(16-15-20(26)30-21(16)27)29-22(28)17(23)13-14-19(24)25/h15,17-18,21,27H,2-14,23H2,1H3,(H,24,25)/t17-,18?,21?/m0/s1.
What are the key properties of (4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid?
(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid has a molecular weight of 427.54 g/mol, XLogP of 3.20, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid is sourced from PubChem (CID 67919886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).