(4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate

C13H18N2O3S — CID 57193060

IUPAC(4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate
SMILES[2H]CC(=O)N[C@@H](CCSC)C(=O)Oc1ccc(N)cc1
InChIInChI=1S/C13H18N2O3S/c1-9(16)15-12(7-8-19-2)13(17)18-11-5-3-10(14)4-6-11/h3-6,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m0/s1/i1D
InChIKeyOXWMWGBZVUCAFN-JJSKNPOYSA-N
MW283.37 g/mol
LogP1.43
Rot. Bonds7

About (4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate

(4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate (PubChem CID 57193060) has the molecular formula C13H18N2O3S and a molecular weight of 283.37 g/mol. Its IUPAC name is (4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate
PubChem CID57193060
Molecular FormulaC13H18N2O3S
Molecular Weight283.37 g/mol
Exact Mass283.11
IUPAC Name(4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate
SMILES[2H]CC(=O)N[C@@H](CCSC)C(=O)Oc1ccc(N)cc1
InChIInChI=1S/C13H18N2O3S/c1-9(16)15-12(7-8-19-2)13(17)18-11-5-3-10(14)4-6-11/h3-6,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m0/s1/i1D
InChIKeyOXWMWGBZVUCAFN-JJSKNPOYSA-N
XLogP1.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114
(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 66916750
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 82546323
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate
CID 146513940
[2-(4-ethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580195
methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate
CID 9428591

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate (CID 57193060) is (4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate is [2H]CC(=O)N[C@@H](CCSC)C(=O)Oc1ccc(N)cc1.
What is the InChIKey of (4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is OXWMWGBZVUCAFN-JJSKNPOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9(16)15-12(7-8-19-2)13(17)18-11-5-3-10(14)4-6-11/h3-6,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m0/s1/i1D.
What are the key properties of (4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate?
(4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 283.37 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 57193060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).