2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C10H19NO3S — CID 79015465

IUPAC2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCNC(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-5-6-11-8(12)7-15-10(2,3)9(13)14/h4-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyBUAPBQJGXQQFTA-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.50
Rot. Bonds7

About 2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 79015465) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID79015465
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCNC(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-5-6-11-8(12)7-15-10(2,3)9(13)14/h4-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyBUAPBQJGXQQFTA-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-octylsulfanylacetamide
CID 4583267
2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 81222629
N-butyl-N'-pentylpropanediamide
CID 89202031
N-butyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66127230
N-butyl-2-methylsulfanylacetamide;ethane;molecular hydrogen
CID 153333339
2-(2-aminoethylsulfanyl)-N-pentylacetamide
CID 84556648
N-(3-aminopropyl)-2-tert-butylsulfanylacetamide
CID 62268274
N-butyl-2-(2,2-dimethylpropylamino)acetamide
CID 61485526
S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate
CID 10915673
2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 61485880
3,3-dimethyl-N-tetradecylbutanamide
CID 156529855
2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81223186

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 79015465) is 2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CCCCNC(=O)CSC(C)(C)C(=O)O.
What is the InChIKey of 2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is BUAPBQJGXQQFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-5-6-11-8(12)7-15-10(2,3)9(13)14/h4-7H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 79015465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).