2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate

C14H21NO2S — CID 82177835

IUPAC2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate
SMILESCC(C)COC(=O)C(C)SCc1ccc(N)cc1
InChIInChI=1S/C14H21NO2S/c1-10(2)8-17-14(16)11(3)18-9-12-4-6-13(15)7-5-12/h4-7,10-11H,8-9,15H2,1-3H3
InChIKeyABIMOWDHEVWOPX-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.09
Rot. Bonds6

About 2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate

2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate (PubChem CID 82177835) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate
PubChem CID82177835
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate
SMILESCC(C)COC(=O)C(C)SCc1ccc(N)cc1
InChIInChI=1S/C14H21NO2S/c1-10(2)8-17-14(16)11(3)18-9-12-4-6-13(15)7-5-12/h4-7,10-11H,8-9,15H2,1-3H3
InChIKeyABIMOWDHEVWOPX-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methylpropyl 2-(4-aminophenyl)acetate
CID 20504770
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
CID 68835926
4-(2-methylpropoxy)aniline;oxalic acid
CID 70702357
(2R)-3-[(4-aminophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68818293
2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid
CID 43091338
N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide
CID 119548621
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
2-methylpropyl 3-aminobenzoate
CID 15914844
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide
CID 43187440

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate?
The IUPAC name of 2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate (CID 82177835) is 2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for 2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate?
The canonical SMILES for 2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate is CC(C)COC(=O)C(C)SCc1ccc(N)cc1.
What is the InChIKey of 2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate?
The InChIKey is ABIMOWDHEVWOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(2)8-17-14(16)11(3)18-9-12-4-6-13(15)7-5-12/h4-7,10-11H,8-9,15H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate?
2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate has a molecular weight of 267.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(4-aminophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 82177835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).