2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid

C15H27NO3S — CID 22144091

IUPAC2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCS)C(=O)C1CCCCC1
InChIInChI=1S/C15H27NO3S/c1-11(2)10-13(15(18)19)16(8-9-20)14(17)12-6-4-3-5-7-12/h11-13,20H,3-10H2,1-2H3,(H,18,19)
InChIKeyZZCIDDVXFCQHMM-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.82
Rot. Bonds7

About 2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid

2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid (PubChem CID 22144091) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid
PubChem CID22144091
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCS)C(=O)C1CCCCC1
InChIInChI=1S/C15H27NO3S/c1-11(2)10-13(15(18)19)16(8-9-20)14(17)12-6-4-3-5-7-12/h11-13,20H,3-10H2,1-2H3,(H,18,19)
InChIKeyZZCIDDVXFCQHMM-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid (CID 22144091) is 2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CCS)C(=O)C1CCCCC1.
What is the InChIKey of 2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid?
The InChIKey is ZZCIDDVXFCQHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-11(2)10-13(15(18)19)16(8-9-20)14(17)12-6-4-3-5-7-12/h11-13,20H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid?
2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid has a molecular weight of 301.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexanecarbonyl(2-sulfanylethyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 22144091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).