2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid

C14H20N2O4S — CID 60920196

IUPAC2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCOc1ccccc1NC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-2-20-12-6-4-3-5-11(12)16-13(17)9-21-8-7-10(15)14(18)19/h3-6,10H,2,7-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBCXIFSHEYWAHIZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.56
Rot. Bonds9

About 2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60920196) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60920196
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCOc1ccccc1NC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-2-20-12-6-4-3-5-11(12)16-13(17)9-21-8-7-10(15)14(18)19/h3-6,10H,2,7-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBCXIFSHEYWAHIZ-UHFFFAOYSA-N
XLogP1.56
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 92936508
(2S)-2-amino-N-(2-ethoxyphenyl)-4-methylsulfanylbutanamide
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2-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40913778
N-(2-ethoxyphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66102705
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 31088675
4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 1412043
2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930352
N-(2-ethoxyphenyl)-2-(3-methylbutylamino)acetamide
CID 109005835
(2S)-2-amino-N-(2-ethoxyphenyl)butanamide
CID 79025438
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2075755
2-(2-chlorophenyl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 2337984
(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 61142080

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 60920196) is 2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid is CCOc1ccccc1NC(=O)CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is BCXIFSHEYWAHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-20-12-6-4-3-5-11(12)16-13(17)9-21-8-7-10(15)14(18)19/h3-6,10H,2,7-9,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60920196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).