4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid

C15H30N2O3S — CID 115986558

IUPAC4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid
SMILESCCC(CCNC(=O)N(C)C(CC)CSC)CCC(=O)O
InChIInChI=1S/C15H30N2O3S/c1-5-12(7-8-14(18)19)9-10-16-15(20)17(3)13(6-2)11-21-4/h12-13H,5-11H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyHSAVCVRXODHTEK-UHFFFAOYSA-N
MW318.48 g/mol
LogP3.05
Rot. Bonds11

About 4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid

4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid (PubChem CID 115986558) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is 4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid
PubChem CID115986558
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid
SMILESCCC(CCNC(=O)N(C)C(CC)CSC)CCC(=O)O
InChIInChI=1S/C15H30N2O3S/c1-5-12(7-8-14(18)19)9-10-16-15(20)17(3)13(6-2)11-21-4/h12-13H,5-11H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyHSAVCVRXODHTEK-UHFFFAOYSA-N
XLogP3.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid?
The IUPAC name of 4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid (CID 115986558) is 4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for 4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid?
The canonical SMILES for 4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid is CCC(CCNC(=O)N(C)C(CC)CSC)CCC(=O)O.
What is the InChIKey of 4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid?
The InChIKey is HSAVCVRXODHTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-5-12(7-8-14(18)19)9-10-16-15(20)17(3)13(6-2)11-21-4/h12-13H,5-11H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid?
4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid has a molecular weight of 318.48 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 115986558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).