3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid

C16H30O4S — CID 21395555

IUPAC3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid
SMILESCC(C)C(CCSCCC(CC(=O)O)C(C)C)CC(=O)O
InChIInChI=1S/C16H30O4S/c1-11(2)13(9-15(17)18)5-7-21-8-6-14(12(3)4)10-16(19)20/h11-14H,5-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyLVCAFRTVSYFTNT-UHFFFAOYSA-N
MW318.48 g/mol
LogP3.99
Rot. Bonds12

About 3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid

3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid (PubChem CID 21395555) has the molecular formula C16H30O4S and a molecular weight of 318.48 g/mol. Its IUPAC name is 3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid
PubChem CID21395555
Molecular FormulaC16H30O4S
Molecular Weight318.48 g/mol
Exact Mass318.19
IUPAC Name3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid
SMILESCC(C)C(CCSCCC(CC(=O)O)C(C)C)CC(=O)O
InChIInChI=1S/C16H30O4S/c1-11(2)13(9-15(17)18)5-7-21-8-6-14(12(3)4)10-16(19)20/h11-14H,5-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyLVCAFRTVSYFTNT-UHFFFAOYSA-N
XLogP3.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid?
The IUPAC name of 3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid (CID 21395555) is 3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid is CC(C)C(CCSCCC(CC(=O)O)C(C)C)CC(=O)O.
What is the InChIKey of 3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid?
The InChIKey is LVCAFRTVSYFTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S/c1-11(2)13(9-15(17)18)5-7-21-8-6-14(12(3)4)10-16(19)20/h11-14H,5-10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid?
3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid has a molecular weight of 318.48 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid is sourced from PubChem (CID 21395555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).