methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate

C14H20N2O3S — CID 82545994

IUPACmethyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H20N2O3S/c1-19-14(18)12(7-8-20-2)16-13(17)9-10-3-5-11(15)6-4-10/h3-6,12H,7-9,15H2,1-2H3,(H,16,17)
InChIKeyMBXAWBUFQAGTJT-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.22
Rot. Bonds7

About methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 82545994) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID82545994
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H20N2O3S/c1-19-14(18)12(7-8-20-2)16-13(17)9-10-3-5-11(15)6-4-10/h3-6,12H,7-9,15H2,1-2H3,(H,16,17)
InChIKeyMBXAWBUFQAGTJT-UHFFFAOYSA-N
XLogP1.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.22
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'}

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Related Compounds

dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride
CID 119768777
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
CID 3855823
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate
CID 57193060
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307180
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate
CID 9428591
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate
CID 86585326
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107825228

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate (CID 82545994) is methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)Cc1ccc(N)cc1.
What is the InChIKey of methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is MBXAWBUFQAGTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-19-14(18)12(7-8-20-2)16-13(17)9-10-3-5-11(15)6-4-10/h3-6,12H,7-9,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 296.39 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 82545994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).