2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid

C15H22N2O3S — CID 60919629

IUPAC2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
SMILESCC(C)c1ccc(NC(=O)CSCCC(N)C(=O)O)cc1
InChIInChI=1S/C15H22N2O3S/c1-10(2)11-3-5-12(6-4-11)17-14(18)9-21-8-7-13(16)15(19)20/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCMRBEYFBSKJYSZ-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.28
Rot. Bonds8

About 2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid

2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid (PubChem CID 60919629) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
PubChem CID60919629
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
SMILESCC(C)c1ccc(NC(=O)CSCCC(N)C(=O)O)cc1
InChIInChI=1S/C15H22N2O3S/c1-10(2)11-3-5-12(6-4-11)17-14(18)9-21-8-7-13(16)15(19)20/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCMRBEYFBSKJYSZ-UHFFFAOYSA-N
XLogP2.28
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 43392397
2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60920200
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60919401
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875
2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 47166085
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783
2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 52736699
2-(3-aminobutylsulfanyl)-N-(4-propylphenyl)acetamide
CID 66233973
2-(1-aminopropan-2-ylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 66216878
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
2-amino-3-(4-propan-2-ylanilino)propanoic acid
CID 103233337
2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930352

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid (CID 60919629) is 2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid is CC(C)c1ccc(NC(=O)CSCCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid?
The InChIKey is CMRBEYFBSKJYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(2)11-3-5-12(6-4-11)17-14(18)9-21-8-7-13(16)15(19)20/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid?
2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60919629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).