2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid

C11H18N2O3S — CID 106430930

IUPAC2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid
SMILESC#CCSCCNC(=O)N(C)C(CC)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-4-7-17-8-6-12-11(16)13(3)9(5-2)10(14)15/h1,9H,5-8H2,2-3H3,(H,12,16)(H,14,15)
InChIKeyPWWHVAFJQDYWJU-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.86
Rot. Bonds7

About 2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid

2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid (PubChem CID 106430930) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid
PubChem CID106430930
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid
SMILESC#CCSCCNC(=O)N(C)C(CC)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-4-7-17-8-6-12-11(16)13(3)9(5-2)10(14)15/h1,9H,5-8H2,2-3H3,(H,12,16)(H,14,15)
InChIKeyPWWHVAFJQDYWJU-UHFFFAOYSA-N
XLogP0.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106427093
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 106431208
2-(ethylamino)-N-(2-prop-2-ynylsulfanylethyl)acetamide
CID 106427755
2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid
CID 106431110
2-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl-methylamino]butanoic acid
CID 55127012
2-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl-methylamino]butanoic acid
CID 114162542
2-methyl-3-(methylamino)-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 106427911
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431055
3-amino-3-methyl-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106428040
2-amino-N-(2-prop-2-ynylsulfanylethyl)hexanamide
CID 103950288
(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
CID 106431171

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid?
The IUPAC name of 2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid (CID 106430930) is 2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid?
The canonical SMILES for 2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid is C#CCSCCNC(=O)N(C)C(CC)C(=O)O.
What is the InChIKey of 2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid?
The InChIKey is PWWHVAFJQDYWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-4-7-17-8-6-12-11(16)13(3)9(5-2)10(14)15/h1,9H,5-8H2,2-3H3,(H,12,16)(H,14,15).
What are the key properties of 2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid?
2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid has a molecular weight of 258.34 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid is sourced from PubChem (CID 106430930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).