5-(3-amino-3-oxopropyl)sulfanylpentanoic acid

C8H15NO3S — CID 117097954

IUPAC5-(3-amino-3-oxopropyl)sulfanylpentanoic acid
SMILESNC(=O)CCSCCCCC(=O)O
InChIInChI=1S/C8H15NO3S/c9-7(10)4-6-13-5-2-1-3-8(11)12/h1-6H2,(H2,9,10)(H,11,12)
InChIKeyMHOXHSOQBHTIRJ-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.85
Rot. Bonds8

About 5-(3-amino-3-oxopropyl)sulfanylpentanoic acid

5-(3-amino-3-oxopropyl)sulfanylpentanoic acid (PubChem CID 117097954) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-(3-amino-3-oxopropyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name5-(3-amino-3-oxopropyl)sulfanylpentanoic acid
PubChem CID117097954
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name5-(3-amino-3-oxopropyl)sulfanylpentanoic acid
SMILESNC(=O)CCSCCCCC(=O)O
InChIInChI=1S/C8H15NO3S/c9-7(10)4-6-13-5-2-1-3-8(11)12/h1-6H2,(H2,9,10)(H,11,12)
InChIKeyMHOXHSOQBHTIRJ-UHFFFAOYSA-N
XLogP0.85
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3-amino-3-oxopropyl)sulfanylpentanoic 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

6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
34-amino-34-oxotetratriacontanoic acid
CID 139682719
24-amino-24-oxotetracosanoic acid
CID 139682769
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
3-octadecylsulfanylpropanamide
CID 21260142
8-(6-hydroxyhexylsulfanyl)octanoic acid
CID 122401769
6-(5-hydroxypentylsulfanyl)hexanoic acid
CID 57108530
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
6-octadecylsulfanylhexanoic acid
CID 21260175
10-amino-10-oxodecanoic acid;cyclohexane
CID 67918729

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-3-oxopropyl)sulfanylpentanoic acid?
The IUPAC name of 5-(3-amino-3-oxopropyl)sulfanylpentanoic acid (CID 117097954) is 5-(3-amino-3-oxopropyl)sulfanylpentanoic acid.
What is the SMILES notation for 5-(3-amino-3-oxopropyl)sulfanylpentanoic acid?
The canonical SMILES for 5-(3-amino-3-oxopropyl)sulfanylpentanoic acid is NC(=O)CCSCCCCC(=O)O.
What is the InChIKey of 5-(3-amino-3-oxopropyl)sulfanylpentanoic acid?
The InChIKey is MHOXHSOQBHTIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c9-7(10)4-6-13-5-2-1-3-8(11)12/h1-6H2,(H2,9,10)(H,11,12).
What are the key properties of 5-(3-amino-3-oxopropyl)sulfanylpentanoic acid?
5-(3-amino-3-oxopropyl)sulfanylpentanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-3-oxopropyl)sulfanylpentanoic acid is sourced from PubChem (CID 117097954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).