3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid

C19H37NO3S — CID 139947020

IUPAC3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid
SMILESCCCCCCCCCCCCC(CC(=O)O)C(=O)NCCCS
InChIInChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-17(16-18(21)22)19(23)20-14-12-15-24/h17,24H,2-16H2,1H3,(H,20,23)(H,21,22)
InChIKeyJABIJZNTKBCVEU-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.82
Rot. Bonds17

About 3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid

3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid (PubChem CID 139947020) has the molecular formula C19H37NO3S and a molecular weight of 359.58 g/mol. Its IUPAC name is 3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid.

Molecular Properties

Compound Name3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid
PubChem CID139947020
Molecular FormulaC19H37NO3S
Molecular Weight359.58 g/mol
Exact Mass359.25
IUPAC Name3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid
SMILESCCCCCCCCCCCCC(CC(=O)O)C(=O)NCCCS
InChIInChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-17(16-18(21)22)19(23)20-14-12-15-24/h17,24H,2-16H2,1H3,(H,20,23)(H,21,22)
InChIKeyJABIJZNTKBCVEU-UHFFFAOYSA-N
XLogP4.82
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-octadecyl-2-octylicosanamide
CID 154636535
[6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium
CID 159791762
3-sulfanylcarbonylundecanoic acid
CID 88730935
6-(2-butyloctanoylamino)hexanoic acid
CID 175445274
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
CID 139940801
N,N'-bis[3-(dimethylamino)propyl]-2-dodecylbutanediamide
CID 54060083
CID 87764035
CID 87764035
2-hexyl-8-sulfanyloctanoic acid
CID 20559914
3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid
CID 58852603
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid?
The IUPAC name of 3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid (CID 139947020) is 3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid.
What is the SMILES notation for 3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid?
The canonical SMILES for 3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid is CCCCCCCCCCCCC(CC(=O)O)C(=O)NCCCS.
What is the InChIKey of 3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid?
The InChIKey is JABIJZNTKBCVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-17(16-18(21)22)19(23)20-14-12-15-24/h17,24H,2-16H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid?
3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid has a molecular weight of 359.58 g/mol, XLogP of 4.82, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid is sourced from PubChem (CID 139947020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).