2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C11H19NO3S — CID 105353651

IUPAC2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)N(C)C1CC1)C(=O)O
InChIInChI=1S/C11H19NO3S/c1-7(2)10(11(14)15)16-6-9(13)12(3)8-4-5-8/h7-8,10H,4-6H2,1-3H3,(H,14,15)
InChIKeyVFAQKSUWGSLPOF-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.45
Rot. Bonds6

About 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105353651) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105353651
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)N(C)C1CC1)C(=O)O
InChIInChI=1S/C11H19NO3S/c1-7(2)10(11(14)15)16-6-9(13)12(3)8-4-5-8/h7-8,10H,4-6H2,1-3H3,(H,14,15)
InChIKeyVFAQKSUWGSLPOF-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105354127
3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66138743
4-[cyclopropyl(methyl)amino]-4-oxobutanoic acid
CID 43264711
2-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 61488998
2-(3-amino-2-methylpropyl)sulfanyl-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 66225900
2-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083126
2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353729
4-[cyclopropyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103495905
4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 54957181
4-[methyl(4-methylpentanoyl)amino]cyclohexane-1-carboxylic acid
CID 115277291
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037
2-[cyclopropyl-(2-methylsulfanylacetyl)amino]propanoic acid
CID 119202509

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105353651) is 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCC(=O)N(C)C1CC1)C(=O)O.
What is the InChIKey of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is VFAQKSUWGSLPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-7(2)10(11(14)15)16-6-9(13)12(3)8-4-5-8/h7-8,10H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).