N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid

C16H30N2O7S — CID 159349763

IUPACN-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid
SMILESCCC(=O)N(CC)CC(=O)CS(C)(=O)=O.CCC(=O)N(CC)CC(=O)O
InChIInChI=1S/C9H17NO4S.C7H13NO3/c1-4-9(12)10(5-2)6-8(11)7-15(3,13)14;1-3-6(9)8(4-2)5-7(10)11/h4-7H2,1-3H3;3-5H2,1-2H3,(H,10,11)
InChIKeyLHEIUELESCWTPA-UHFFFAOYSA-N
MW394.49 g/mol
LogP0.19
Rot. Bonds10

About N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid

N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid (PubChem CID 159349763) has the molecular formula C16H30N2O7S and a molecular weight of 394.49 g/mol. Its IUPAC name is N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid.

Molecular Properties

Compound NameN-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid
PubChem CID159349763
Molecular FormulaC16H30N2O7S
Molecular Weight394.49 g/mol
Exact Mass394.18
IUPAC NameN-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid
SMILESCCC(=O)N(CC)CC(=O)CS(C)(=O)=O.CCC(=O)N(CC)CC(=O)O
InChIInChI=1S/C9H17NO4S.C7H13NO3/c1-4-9(12)10(5-2)6-8(11)7-15(3,13)14;1-3-6(9)8(4-2)5-7(10)11/h4-7H2,1-3H3;3-5H2,1-2H3,(H,10,11)
InChIKeyLHEIUELESCWTPA-UHFFFAOYSA-N
XLogP0.19
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid?
The IUPAC name of N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid (CID 159349763) is N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid.
What is the SMILES notation for N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid?
The canonical SMILES for N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid is CCC(=O)N(CC)CC(=O)CS(C)(=O)=O.CCC(=O)N(CC)CC(=O)O.
What is the InChIKey of N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid?
The InChIKey is LHEIUELESCWTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S.C7H13NO3/c1-4-9(12)10(5-2)6-8(11)7-15(3,13)14;1-3-6(9)8(4-2)5-7(10)11/h4-7H2,1-3H3;3-5H2,1-2H3,(H,10,11).
What are the key properties of N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid?
N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid has a molecular weight of 394.49 g/mol, XLogP of 0.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid is sourced from PubChem (CID 159349763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).