(2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate

C15H21NO4S — CID 129194980

IUPAC(2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)OC(=O)CCSCc1ccc(N)cc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(18)19-13(17)8-9-21-10-11-4-6-12(16)7-5-11/h4-7H,8-10,16H2,1-3H3
InChIKeyMDHABLQJMXFCLK-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.37
Rot. Bonds5

About (2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate

(2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate (PubChem CID 129194980) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate
PubChem CID129194980
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)OC(=O)CCSCc1ccc(N)cc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(18)19-13(17)8-9-21-10-11-4-6-12(16)7-5-11/h4-7H,8-10,16H2,1-3H3
InChIKeyMDHABLQJMXFCLK-UHFFFAOYSA-N
XLogP3.37
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate (CID 129194980) is (2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate is CC(C)(C)OC(=O)OC(=O)CCSCc1ccc(N)cc1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate?
The InChIKey is MDHABLQJMXFCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)20-14(18)19-13(17)8-9-21-10-11-4-6-12(16)7-5-11/h4-7H,8-10,16H2,1-3H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate?
(2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate has a molecular weight of 311.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 3-[(4-aminophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 129194980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).