2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid

C16H23NO3S — CID 62819830

IUPAC2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)CCCSc1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-4-17(16(2,3)15(19)20)14(18)11-8-12-21-13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,19,20)
InChIKeyRKANUGBCZCZJOS-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.27
Rot. Bonds8

About 2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid

2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid (PubChem CID 62819830) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid
PubChem CID62819830
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)CCCSc1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-4-17(16(2,3)15(19)20)14(18)11-8-12-21-13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,19,20)
InChIKeyRKANUGBCZCZJOS-UHFFFAOYSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid
CID 55123434
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
2-[ethyl(4-thiophen-2-ylbutanoyl)amino]-2-methylpropanoic acid
CID 55123769
2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79228537
4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 43169843
3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid
CID 60826967
N-ethoxy-4-phenylsulfanylbutanamide
CID 60717776
N-ethyl-N-phenyl-3-phenylsulfanylpropanamide
CID 132965267
N-cyclobutyl-N-(2-hydroxyethyl)-4-phenylsulfanylbutanamide
CID 102684582
ethyl 2-(4-phenylsulfanylbutanoylamino)acetate
CID 14708923
2-[3-(3-chlorophenoxy)propanoyl-ethylamino]-2-methylpropanoic acid
CID 62817704
2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid
CID 43655413

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid (CID 62819830) is 2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid is CCN(C(=O)CCCSc1ccccc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid?
The InChIKey is RKANUGBCZCZJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-17(16(2,3)15(19)20)14(18)11-8-12-21-13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,19,20).
What are the key properties of 2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid?
2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62819830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).