2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid

C16H23NO4S — CID 170770497

IUPAC2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid
SMILESCCOC(=O)c1ccc(C)c(CCSCCC(N)C(=O)O)c1
InChIInChI=1S/C16H23NO4S/c1-3-21-16(20)13-5-4-11(2)12(10-13)6-8-22-9-7-14(17)15(18)19/h4-5,10,14H,3,6-9,17H2,1-2H3,(H,18,19)
InChIKeyXGTAOSNIYZMJCN-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.25
Rot. Bonds9

About 2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid

2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid (PubChem CID 170770497) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid
PubChem CID170770497
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid
SMILESCCOC(=O)c1ccc(C)c(CCSCCC(N)C(=O)O)c1
InChIInChI=1S/C16H23NO4S/c1-3-21-16(20)13-5-4-11(2)12(10-13)6-8-22-9-7-14(17)15(18)19/h4-5,10,14H,3,6-9,17H2,1-2H3,(H,18,19)
InChIKeyXGTAOSNIYZMJCN-UHFFFAOYSA-N
XLogP2.25
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 94767216
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate
CID 145059495
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid
CID 60929016
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid
CID 170770426
2-amino-4-[(2-ethoxycarbonyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 54933718
ethyl 3,4-dibutylbenzoate
CID 166060053
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
(5-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 130058683
ethyl 4-hydroxy-3-(2-hydroxyethyl)benzoate
CID 119089114

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid (CID 170770497) is 2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid is CCOC(=O)c1ccc(C)c(CCSCCC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid?
The InChIKey is XGTAOSNIYZMJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-21-16(20)13-5-4-11(2)12(10-13)6-8-22-9-7-14(17)15(18)19/h4-5,10,14H,3,6-9,17H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid?
2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid has a molecular weight of 325.43 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 170770497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).