3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid

C14H26N2O3S — CID 122005466

IUPAC3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCSC1CCCCC1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C14H26N2O3S/c1-4-20-12-8-6-5-7-11(12)15-14(19)16(3)9-10(2)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyWXXDQMLZZGXIMC-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.41
Rot. Bonds6

About 3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122005466) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122005466
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCSC1CCCCC1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C14H26N2O3S/c1-4-20-12-8-6-5-7-11(12)15-14(19)16(3)9-10(2)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyWXXDQMLZZGXIMC-UHFFFAOYSA-N
XLogP2.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122005466) is 3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid is CCSC1CCCCC1NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is WXXDQMLZZGXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-4-20-12-8-6-5-7-11(12)15-14(19)16(3)9-10(2)13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 302.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122005466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).