4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid

C16H22N2O3S — CID 108777969

IUPAC4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid
SMILESCCSCCC(Nc1nc2cc(C(C)C)ccc2o1)C(=O)O
InChIInChI=1S/C16H22N2O3S/c1-4-22-8-7-12(15(19)20)17-16-18-13-9-11(10(2)3)5-6-14(13)21-16/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZIXHRHGTLQMOJI-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.96
Rot. Bonds8

About 4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid

4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid (PubChem CID 108777969) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid
PubChem CID108777969
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid
SMILESCCSCCC(Nc1nc2cc(C(C)C)ccc2o1)C(=O)O
InChIInChI=1S/C16H22N2O3S/c1-4-22-8-7-12(15(19)20)17-16-18-13-9-11(10(2)3)5-6-14(13)21-16/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZIXHRHGTLQMOJI-UHFFFAOYSA-N
XLogP3.96
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid?
The IUPAC name of 4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid (CID 108777969) is 4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid?
The canonical SMILES for 4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid is CCSCCC(Nc1nc2cc(C(C)C)ccc2o1)C(=O)O.
What is the InChIKey of 4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid?
The InChIKey is ZIXHRHGTLQMOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-4-22-8-7-12(15(19)20)17-16-18-13-9-11(10(2)3)5-6-14(13)21-16/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid?
4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid has a molecular weight of 322.43 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 108777969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).